(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide

C20H20ClN3O — CID 87957302

IUPAC(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)c(-c3ccccc3)c2)N(CC#N)C1
InChIInChI=1S/C20H20ClN3O/c1-14-11-19(24(13-14)10-9-22)20(25)23-16-7-8-18(21)17(12-16)15-5-3-2-4-6-15/h2-8,12,14,19H,10-11,13H2,1H3,(H,23,25)/t14-,19-/m0/s1
InChIKeyOCMHKQRELNEVON-LIRRHRJNSA-N
MW353.85 g/mol
LogP4.18
Rot. Bonds4

About (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide

(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 87957302) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
PubChem CID87957302
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)c(-c3ccccc3)c2)N(CC#N)C1
InChIInChI=1S/C20H20ClN3O/c1-14-11-19(24(13-14)10-9-22)20(25)23-16-7-8-18(21)17(12-16)15-5-3-2-4-6-15/h2-8,12,14,19H,10-11,13H2,1H3,(H,23,25)/t14-,19-/m0/s1
InChIKeyOCMHKQRELNEVON-LIRRHRJNSA-N
XLogP4.18
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide
CID 87677680
(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
CID 87903626
(2S)-N-(3-bromophenyl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 175623631
(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
CID 134069172
1-benzyl-N-(4-chloro-3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 86913721
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
CID 67373093
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide
CID 91400689
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-(3,4-diphenylphenyl)propanamide
CID 151136333
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide (CID 87957302) is (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)c(-c3ccccc3)c2)N(CC#N)C1.
What is the InChIKey of (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The InChIKey is OCMHKQRELNEVON-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-11-19(24(13-14)10-9-22)20(25)23-16-7-8-18(21)17(12-16)15-5-3-2-4-6-15/h2-8,12,14,19H,10-11,13H2,1H3,(H,23,25)/t14-,19-/m0/s1.
What are the key properties of (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87957302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).