(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide

C21H19Cl2N3O2 — CID 10295365

IUPAC(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O2/c22-16-8-6-14(7-9-16)11-20(27)26-10-2-5-19(26)21(28)25-18(13-24)15-3-1-4-17(23)12-15/h1,3-4,6-9,12,18-19H,2,5,10-11H2,(H,25,28)/t18?,19-/m0/s1
InChIKeyOKLBSZVZKOMMSH-GGYWPGCISA-N
MW416.31 g/mol
LogP3.91
Rot. Bonds5

About (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide (PubChem CID 10295365) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
PubChem CID10295365
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O2/c22-16-8-6-14(7-9-16)11-20(27)26-10-2-5-19(26)21(28)25-18(13-24)15-3-1-4-17(23)12-15/h1,3-4,6-9,12,18-19H,2,5,10-11H2,(H,25,28)/t18?,19-/m0/s1
InChIKeyOKLBSZVZKOMMSH-GGYWPGCISA-N
XLogP3.91
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 90831090
benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59044320
(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
CID 90803952
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
(2S)-N-[(2R)-2-cyanopropyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95765004
N-[1-(3-acetamidophenyl)ethyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47722251
2-(4-chlorophenyl)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248358
2-(4-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248357
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
1-[2-(4-chlorophenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554503

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide (CID 10295365) is (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide is N#CC(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
The InChIKey is OKLBSZVZKOMMSH-GGYWPGCISA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c22-16-8-6-14(7-9-16)11-20(27)26-10-2-5-19(26)21(28)25-18(13-24)15-3-1-4-17(23)12-15/h1,3-4,6-9,12,18-19H,2,5,10-11H2,(H,25,28)/t18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide has a molecular weight of 416.31 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10295365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).