(2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C27H31Cl2FN4O2 — CID 45137736

IUPAC(2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H31Cl2FN4O2/c1-16(35)32-12-13-33-25(36)24-22(19-6-5-7-20(29)23(19)30)27(15-31,17-8-10-18(28)11-9-17)21(34-24)14-26(2,3)4/h5-11,21-22,24,34H,12-14H2,1-4H3,(H,32,35)(H,33,36)/t21-,22-,24+,27-/m0/s1
InChIKeyVHXDKODMQYUZBH-VSBUBRIKSA-N
MW533.48 g/mol
LogP4.71
Rot. Bonds7

About (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45137736) has the molecular formula C27H31Cl2FN4O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID45137736
Molecular FormulaC27H31Cl2FN4O2
Molecular Weight533.48 g/mol
Exact Mass532.18
IUPAC Name(2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H31Cl2FN4O2/c1-16(35)32-12-13-33-25(36)24-22(19-6-5-7-20(29)23(19)30)27(15-31,17-8-10-18(28)11-9-17)21(34-24)14-26(2,3)4/h5-11,21-22,24,34H,12-14H2,1-4H3,(H,32,35)(H,33,36)/t21-,22-,24+,27-/m0/s1
InChIKeyVHXDKODMQYUZBH-VSBUBRIKSA-N
XLogP4.71
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)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

(3r,4r,5s)-3-(3-Chlorophenyl)-4-(4-Chlorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 45139212
(3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 59249286
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 56680285
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-fluorophenyl)acetamide
CID 24758296
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 24758517
2-(3-chlorophenyl)-N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24758518
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]butanamide
CID 42636924
2,2-Bis(4-chlorophenyl)-N-[2-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]acetamide
CID 44560279
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-fluorophenyl)propanamide
CID 57889883
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-fluorophenyl)propanamide
CID 57889975
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]butanamide
CID 44565237
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225559

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 45137736) is (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(=O)NCCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is VHXDKODMQYUZBH-VSBUBRIKSA-N. The full InChI is InChI=1S/C27H31Cl2FN4O2/c1-16(35)32-12-13-33-25(36)24-22(19-6-5-7-20(29)23(19)30)27(15-31,17-8-10-18(28)11-9-17)21(34-24)14-26(2,3)4/h5-11,21-22,24,34H,12-14H2,1-4H3,(H,32,35)(H,33,36)/t21-,22-,24+,27-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 533.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-N-(2-acetamidoethyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).