4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid

C31H33Cl2F2N3O5 — CID 145021336

About 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid

4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid (PubChem CID 145021336) has the molecular formula C31H33Cl2F2N3O5 and a molecular weight of 636.52 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid
• PubChem CID: 145021336
• Molecular Formula: C31H33Cl2F2N3O5
• Molecular Weight: 636.52 g/mol
• Exact Mass: 635.18
• IUPAC Name: 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid
• SMILES: CC(C)(CF)CC1NCC(c2cccc(Cl)c2F)C1C(=O)Nc1cccc(Cl)c1.COc1cc(C(=O)O)ccc1NC=O
• InChI: InChI=1S/C22H24Cl2F2N2O.C9H9NO4/c1-22(2,12-25)10-18-19(21(29)28-14-6-3-5-13(23)9-14)16(11-27-18)15-7-4-8-17(24)20(15)26;1-14-8-4-6(9(12)13)2-3-7(8)10-5-11/h3-9,16,18-19,27H,10-12H2,1-2H3,(H,28,29);2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: XXAHJADLOFNGFB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.52
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid?

The IUPAC name of 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid (CID 145021336) is 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid.

What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid?

The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid is CC(C)(CF)CC1NCC(c2cccc(Cl)c2F)C1C(=O)Nc1cccc(Cl)c1.COc1cc(C(=O)O)ccc1NC=O.

What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid?

The InChIKey is XXAHJADLOFNGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F2N2O.C9H9NO4/c1-22(2,12-25)10-18-19(21(29)28-14-6-3-5-13(23)9-14)16(11-27-18)15-7-4-8-17(24)20(15)26;1-14-8-4-6(9(12)13)2-3-7(8)10-5-11/h3-9,16,18-19,27H,10-12H2,1-2H3,(H,28,29);2-5H,1H3,(H,10,11)(H,12,13).

What are the key properties of 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid?

4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid has a molecular weight of 636.52 g/mol, XLogP of 6.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid is sourced from PubChem (CID 145021336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).