4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

C32H35Cl2F2N3O4 — CID 123354913

About 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 123354913) has the molecular formula C32H35Cl2F2N3O4 and a molecular weight of 634.55 g/mol. Its IUPAC name is 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 123354913
• Molecular Formula: C32H35Cl2F2N3O4
• Molecular Weight: 634.55 g/mol
• Exact Mass: 633.20
• IUPAC Name: 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: CCN1C(C(=O)Nc2ccc(C(=O)O)cc2OC)C(c2cccc(Cl)c2F)C(N)(c2ccc(Cl)cc2F)C1CC(C)(C)C
• InChI: InChI=1S/C32H35Cl2F2N3O4/c1-6-39-25(16-31(2,3)4)32(37,20-12-11-18(33)15-22(20)35)26(19-8-7-9-21(34)27(19)36)28(39)29(40)38-23-13-10-17(30(41)42)14-24(23)43-5/h7-15,25-26,28H,6,16,37H2,1-5H3,(H,38,40)(H,41,42)
• InChIKey: HFICNRQQAJORPS-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.55
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 123354913) is 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is CCN1C(C(=O)Nc2ccc(C(=O)O)cc2OC)C(c2cccc(Cl)c2F)C(N)(c2ccc(Cl)cc2F)C1CC(C)(C)C.

What is the InChIKey of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is HFICNRQQAJORPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2F2N3O4/c1-6-39-25(16-31(2,3)4)32(37,20-12-11-18(33)15-22(20)35)26(19-8-7-9-21(34)27(19)36)28(39)29(40)38-23-13-10-17(30(41)42)14-24(23)43-5/h7-15,25-26,28H,6,16,37H2,1-5H3,(H,38,40)(H,41,42).

What are the key properties of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 634.55 g/mol, XLogP of 7.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 123354913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).