(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide

C18H21F2N3O — CID 128626279

IUPAC(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESN#C[C@@H]1CN(C(=O)NCC2CCCC2(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21F2N3O/c19-18(20)8-4-7-15(18)10-22-17(24)23-11-14(9-21)16(12-23)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-8,10-12H2,(H,22,24)/t14-,15?,16+/m1/s1
InChIKeyHRTHCVFIDWTYAW-TUOGLVOQSA-N
MW333.38 g/mol
LogP3.37
Rot. Bonds3

About (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide

(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 128626279) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID128626279
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESN#C[C@@H]1CN(C(=O)NCC2CCCC2(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21F2N3O/c19-18(20)8-4-7-15(18)10-22-17(24)23-11-14(9-21)16(12-23)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-8,10-12H2,(H,22,24)/t14-,15?,16+/m1/s1
InChIKeyHRTHCVFIDWTYAW-TUOGLVOQSA-N
XLogP3.37
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-3-cyano-N-[(2,2-dimethyloxan-4-yl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 128634186
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 125144231
(3S,4R)-3-cyano-N-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-4-phenylpyrrolidine-1-carboxamide
CID 128859243
1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 172635074
(3aS,6aR)-N-[(2-phenylcyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 146095411
1-[(2-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016810
(3S,4R)-1-[(1R,2R,8S,11S)-8-amino-4-methyl-9-oxo-4,10-diazatricyclo[8.3.0.02,6]tridecane-11-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 178077602
1-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015491
(3R)-1-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 170222843
(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 176768485
(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 176768492

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide (CID 128626279) is (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide is N#C[C@@H]1CN(C(=O)NCC2CCCC2(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is HRTHCVFIDWTYAW-TUOGLVOQSA-N. The full InChI is InChI=1S/C18H21F2N3O/c19-18(20)8-4-7-15(18)10-22-17(24)23-11-14(9-21)16(12-23)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-8,10-12H2,(H,22,24)/t14-,15?,16+/m1/s1.
What are the key properties of (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
(3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 333.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-cyano-N-[(2,2-difluorocyclopentyl)methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 128626279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).