(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide

C28H33ClFN3O2 — CID 70050338

IUPAC(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C28H33ClFN3O2/c1-20(2)28(19-31,22-9-4-3-5-10-22)15-7-6-12-26(34)33-16-8-11-25(33)27(35)32-18-21-13-14-24(30)23(29)17-21/h3-5,9-10,13-14,17,20,25H,6-8,11-12,15-16,18H2,1-2H3,(H,32,35)/t25-,28?/m1/s1
InChIKeyVDDUZHQQXKTKQI-RXVAYIKUSA-N
MW498.04 g/mol
LogP5.76
Rot. Bonds10

About (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide

(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide (PubChem CID 70050338) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
PubChem CID70050338
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C28H33ClFN3O2/c1-20(2)28(19-31,22-9-4-3-5-10-22)15-7-6-12-26(34)33-16-8-11-25(33)27(35)32-18-21-13-14-24(30)23(29)17-21/h3-5,9-10,13-14,17,20,25H,6-8,11-12,15-16,18H2,1-2H3,(H,32,35)/t25-,28?/m1/s1
InChIKeyVDDUZHQQXKTKQI-RXVAYIKUSA-N
XLogP5.76
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-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

(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70053809
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70049908
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70051379
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 70051243
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 70049543
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 15950215

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide (CID 70050338) is (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide is CC(C)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide?
The InChIKey is VDDUZHQQXKTKQI-RXVAYIKUSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-20(2)28(19-31,22-9-4-3-5-10-22)15-7-6-12-26(34)33-16-8-11-25(33)27(35)32-18-21-13-14-24(30)23(29)17-21/h3-5,9-10,13-14,17,20,25H,6-8,11-12,15-16,18H2,1-2H3,(H,32,35)/t25-,28?/m1/s1.
What are the key properties of (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide?
(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide has a molecular weight of 498.04 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70050338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).