2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile

C25H20Cl2FN3O — CID 68802707

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)C2CCN(C(=O)c3cccc(F)c3)C2)cc1Cl
InChIInChI=1S/C25H20Cl2FN3O/c26-23-7-2-1-4-19(23)15-31(21-9-8-18(14-29)24(27)13-21)22-10-11-30(16-22)25(32)17-5-3-6-20(28)12-17/h1-9,12-13,22H,10-11,15-16H2
InChIKeyYZTAWPOMCGCEOD-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.93
Rot. Bonds5

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 68802707) has the molecular formula C25H20Cl2FN3O and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID68802707
Molecular FormulaC25H20Cl2FN3O
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)C2CCN(C(=O)c3cccc(F)c3)C2)cc1Cl
InChIInChI=1S/C25H20Cl2FN3O/c26-23-7-2-1-4-19(23)15-31(21-9-8-18(14-29)24(27)13-21)22-10-11-30(16-22)25(32)17-5-3-6-20(28)12-17/h1-9,12-13,22H,10-11,15-16H2
InChIKeyYZTAWPOMCGCEOD-UHFFFAOYSA-N
XLogP5.93
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233
[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
CID 89265758
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile (CID 68802707) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccccc2Cl)C2CCN(C(=O)c3cccc(F)c3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is YZTAWPOMCGCEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O/c26-23-7-2-1-4-19(23)15-31(21-9-8-18(14-29)24(27)13-21)22-10-11-30(16-22)25(32)17-5-3-6-20(28)12-17/h1-9,12-13,22H,10-11,15-16H2.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 468.36 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 68802707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).