2-[4-(Dimethylamino)phenyl]ethyl methyl 2',6'-dimethyl-2-(trifluoromethyl)-1',4'-dihydro[3,4'-bipyridine]-3',5'-dicarboxylate--hydrogen chloride (1/1)

CAS Number: 116308-46-4

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CC(NC(C)=C(C1c2cccnc2C(F)(F)F)C(OCCc(cc2)ccc2N(C)C)=O)=C1C(OC)=O.Cl

Molecule Information

Mutagenic: none Tumorigenic: high Irritant: none

Formula

HCl.C26H28N3O4F3

Molecular Weight

503.519

Drug-likeness

-3.3062

CAS

116308-46-4

InChI key

MRKBEJXMCROKIR-FTBISJDPSA-N

SMILES

CC(NC(C)=C(C1c2cccnc2C(F)(F)F)C(OCCc(cc2)ccc2N(C)C)=O)=C1C(OC)=O.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

high

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	116308-46-4
Molecule Name	2-[4-(Dimethylamino)phenyl]ethyl methyl 2',6'-dimethyl-2-(trifluoromethyl)-1',4'-dihydro[3,4'-bipyridine]-3',5'-dicarboxylate--hydrogen chloride (1/1)
Molecular Formula	HCl.C26H28N3O4F3
SMILES	CC(NC(C)=C(C1c2cccnc2C(F)(F)F)C(OCCc(cc2)ccc2N(C)C)=O)=C1C(OC)=O.Cl
InChI	InChI=1S/C26H28F3N3O4.ClH/c1-15-20(24(33)35-5)22(19-7-6-13-30-23(19)26(27,28)29)21(16(2)31-15)25(34)36-14-12-17-8-10-18(11-9-17)32(3)4;/h6-11,13,22,31H,12,14H2,1-5H3;1H/t22-;/m0./s1
InChI Key	MRKBEJXMCROKIR-FTBISJDPSA-N
CanonicalSyTyLFy	e2f357e97be3272b
TotalMolweight	539.98
Molecular Weight	503.519
MonoisotopicMass	503.203191
CLogP	4.1217
CLogS	-4.25
H Acceptors	7
H Donors	1
TotalSurfaceArea	372.16
Relative PSA	0.19363
PolarSurfaceArea	80.76
Drug-likeness	-3.3062
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.44444
Molecula Flexibility	0.46518
Molecular Complexity	0.90551
Fragments	2
Non HAtoms	36
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	10
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	11
Symmetricatoms	5
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
StereoCon	racemate

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100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
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1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
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