N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

C22H20ClN3O2 — CID 55779446

IUPACN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)C2CC(=O)N(C3CC3)C2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c23-20-11-16(6-9-18(20)19(12-24)14-4-2-1-3-5-14)25-22(28)15-10-21(27)26(13-15)17-7-8-17/h1-6,9,11,15,17,19H,7-8,10,13H2,(H,25,28)
InChIKeyDBIUAPSZTGDLTC-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.94
Rot. Bonds5

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 55779446) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
PubChem CID55779446
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)C2CC(=O)N(C3CC3)C2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c23-20-11-16(6-9-18(20)19(12-24)14-4-2-1-3-5-14)25-22(28)15-10-21(27)26(13-15)17-7-8-17/h1-6,9,11,15,17,19H,7-8,10,13H2,(H,25,28)
InChIKeyDBIUAPSZTGDLTC-UHFFFAOYSA-N
XLogP3.94
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 110687616
N-(3-chloro-4-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 17081380
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55778539
1-cyclopropyl-5-oxo-N-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxamide
CID 75401892
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
(3R)-1-cyclopentyl-5-oxo-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 8571471
(3R)-1-cyclopropyl-5-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97082963
(3R)-1-cyclohexyl-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 675322
(3R)-N-(3-acetylphenyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 39954335
1-cyclopentyl-N-[3-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46568551
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 60620056
(3R)-1-cyclopropyl-N-(3,4-diethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 38207326

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide (CID 55779446) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide is N#CC(c1ccccc1)c1ccc(NC(=O)C2CC(=O)N(C3CC3)C2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DBIUAPSZTGDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-20-11-16(6-9-18(20)19(12-24)14-4-2-1-3-5-14)25-22(28)15-10-21(27)26(13-15)17-7-8-17/h1-6,9,11,15,17,19H,7-8,10,13H2,(H,25,28).
What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55779446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).