2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile

C25H26ClF2N3O — CID 143704005

IUPAC2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(CC2CCCCC2)[C@H]2CCN(C(=O)c3cc(F)cc(F)c3)C2)cc1Cl
InChIInChI=1S/C25H26ClF2N3O/c26-24-13-22(7-6-18(24)14-29)31(15-17-4-2-1-3-5-17)23-8-9-30(16-23)25(32)19-10-20(27)12-21(28)11-19/h6-7,10-13,17,23H,1-5,8-9,15-16H2/t23-/m0/s1
InChIKeySLQROMCXPJRCJR-QHCPKHFHSA-N
MW457.95 g/mol
LogP5.79
Rot. Bonds5

About 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 143704005) has the molecular formula C25H26ClF2N3O and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID143704005
Molecular FormulaC25H26ClF2N3O
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(CC2CCCCC2)[C@H]2CCN(C(=O)c3cc(F)cc(F)c3)C2)cc1Cl
InChIInChI=1S/C25H26ClF2N3O/c26-24-13-22(7-6-18(24)14-29)31(15-17-4-2-1-3-5-17)23-8-9-30(16-23)25(32)19-10-20(27)12-21(28)11-19/h6-7,10-13,17,23H,1-5,8-9,15-16H2/t23-/m0/s1
InChIKeySLQROMCXPJRCJR-QHCPKHFHSA-N
XLogP5.79
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704619
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 71091549
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
CID 89265758
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile (CID 143704005) is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1ccc(N(CC2CCCCC2)[C@H]2CCN(C(=O)c3cc(F)cc(F)c3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is SLQROMCXPJRCJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26ClF2N3O/c26-24-13-22(7-6-18(24)14-29)31(15-17-4-2-1-3-5-17)23-8-9-30(16-23)25(32)19-10-20(27)12-21(28)11-19/h6-7,10-13,17,23H,1-5,8-9,15-16H2/t23-/m0/s1.
What are the key properties of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 457.95 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 143704005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).