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C25H25N4O2BrF2 | Cheminformatics

4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide

Molecular Formula : C25H25N4O2BrF2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide

MolecularFormula : C25H25N4O2BrF2

Smiles : O=C(C1(CCNCC1)NC(/C=C/c(cc1)cc(Br)c1F)=O)NCCc1c[nH]c(cc2)c1cc2F

InChI : InChI=1S/C25H25BrF2N4O2/c26-20-13-16(1-4-21(20)28)2-6-23(33)32-25(8-11-29-12-9-25)24(34)30-10-7-17-15-31-22-5-3-18(27)14-19(17)22/h1-6,13-15,29,31H,7-12H2,(H,30,34)(H,32,33)

InChIK : LZUBDNKUZZLVGW-UHFFFAOYSA-N

TotalMolweight : 531.4

Molweight : 531.4

MonoisotopicMass : 530.112893

CLogP : 3.4656

CLogS : -5.538

H Acceptors : 6

H Donors : 4

TotalSurfaceArea : 364.37

Relative PSA : 0.20433

PolarSurfaceArea : 86.02

Druglikeness : -0.063348

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.55882

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

Request More Details | 4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide


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