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

C21H19BrClN3O2 — CID 90831090

IUPAC(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H19BrClN3O2/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
InChIKeyZWRFPXQVUUKXNR-GGYWPGCISA-N
MW460.76 g/mol
LogP4.02
Rot. Bonds5

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

(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide (PubChem CID 90831090) has the molecular formula C21H19BrClN3O2 and a molecular weight of 460.76 g/mol. Its IUPAC name is (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
PubChem CID90831090
Molecular FormulaC21H19BrClN3O2
Molecular Weight460.76 g/mol
Exact Mass459.03
IUPAC Name(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H19BrClN3O2/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
InChIKeyZWRFPXQVUUKXNR-GGYWPGCISA-N
XLogP4.02
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 10295365
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
(2R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(3-chlorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 30256237
(2S)-1-(4-bromophenyl)sulfonyl-N-[(1R)-1-(3-chlorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 30256224
(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-bromophenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9164817
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
N-(3,5-dichlorophenyl)-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-2-carboxamide
CID 55613895

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide (CID 90831090) is (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide is N#CC(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1)c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZWRFPXQVUUKXNR-GGYWPGCISA-N. The full InChI is InChI=1S/C21H19BrClN3O2/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-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide has a molecular weight of 460.76 g/mol, XLogP of 4.02, 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-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90831090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).