2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile

C23H26ClN3O — CID 91550318

IUPAC2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C23H26ClN3O/c1-16(2)23(28)26-11-10-21(15-26)27(14-19-7-5-4-6-17(19)3)20-9-8-18(13-25)22(24)12-20/h4-9,12,16,21H,10-11,14-15H2,1-3H3/t21-/m0/s1
InChIKeyVSUBHHGTGFEIMK-NRFANRHFSA-N
MW395.93 g/mol
LogP4.78
Rot. Bonds5

About 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 91550318) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID91550318
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C23H26ClN3O/c1-16(2)23(28)26-11-10-21(15-26)27(14-19-7-5-4-6-17(19)3)20-9-8-18(13-25)22(24)12-20/h4-9,12,16,21H,10-11,14-15H2,1-3H3/t21-/m0/s1
InChIKeyVSUBHHGTGFEIMK-NRFANRHFSA-N
XLogP4.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704125
2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 71091515
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
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-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile (CID 91550318) is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)C(C)C)C1.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is VSUBHHGTGFEIMK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-16(2)23(28)26-11-10-21(15-26)27(14-19-7-5-4-6-17(19)3)20-9-8-18(13-25)22(24)12-20/h4-9,12,16,21H,10-11,14-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 395.93 g/mol, XLogP of 4.78, 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-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 91550318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).