4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid

C31H31Cl2F3N2O3 — CID 129059724

About 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid

4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 129059724) has the molecular formula C31H31Cl2F3N2O3 and a molecular weight of 607.50 g/mol. Its IUPAC name is 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
• PubChem CID: 129059724
• Molecular Formula: C31H31Cl2F3N2O3
• Molecular Weight: 607.50 g/mol
• Exact Mass: 606.17
• IUPAC Name: 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(F)c2)C(c2cccc(Cl)c2F)C1(C)c1ccc(Cl)cc1F
• InChI: InChI=1S/C31H31Cl2F3N2O3/c1-30(2,3)14-24-31(4,20-11-9-17(32)13-23(20)35)25(19-6-5-7-21(33)26(19)36)27(38-24)28(39)37-15-16-8-10-18(29(40)41)22(34)12-16/h5-13,24-25,27,38H,14-15H2,1-4H3,(H,37,39)(H,40,41)/t24-,25?,27+,31?/m0/s1
• InChIKey: OLXLRCFHPVVMCM-BIYNBWEMSA-N
• XLogP: 7.24
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.50
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid (CID 129059724) is 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(F)c2)C(c2cccc(Cl)c2F)C1(C)c1ccc(Cl)cc1F.

What is the InChIKey of 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid?

The InChIKey is OLXLRCFHPVVMCM-BIYNBWEMSA-N. The full InChI is InChI=1S/C31H31Cl2F3N2O3/c1-30(2,3)14-24-31(4,20-11-9-17(32)13-23(20)35)25(19-6-5-7-21(33)26(19)36)27(38-24)28(39)37-15-16-8-10-18(29(40)41)22(34)12-16/h5-13,24-25,27,38H,14-15H2,1-4H3,(H,37,39)(H,40,41)/t24-,25?,27+,31?/m0/s1.

What are the key properties of 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid?

4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 607.50 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 129059724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).