4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

Formula:C27H30N5O2F3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is not a drug-like molecule.

MolName	4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
MolecularFormula	C27H30N5O2F3
Smiles	Cc1c(Cc(cc2)ccc2OC)c(N(CCC2)CCN2C(Nc2cccc(C(F)(F)F)c2)=O)nc(C)n1
InChI	InChI=1S/C27H30F3N5O2/c1-18-24(16-20-8-10-23(37-3)11-9-20)25(32-19(2)31-18)34-12-5-13-35(15-14-34)26(36)33-22-7-4-6-21(17-22)27(28,29)30/h4,6-11,17H,5,12-16H2,1-3H3,(H,33,36)
InChIK	IWHRXEHPHTXTQS-UHFFFAOYSA-N
TotalMolweight	513.562
Molweight	513.562
MonoisotopicMass	513.235159
CLogP	5.2881
CLogS	-5.483
H Acceptors	7
H Donors	1
TotalSurfaceArea	385.41
Relative PSA	0.16486
PolarSurfaceArea	70.59
Druglikeness	-3.151
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.54054
Fragments	1
Non HAtoms	37
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	11
Symmetricatoms	4
Amides	2
Aromatic Nitrogens	2
StereoCon

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