4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid

C33H35Cl2F2N3O4 — CID 123289905

About 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid

4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid (PubChem CID 123289905) has the molecular formula C33H35Cl2F2N3O4 and a molecular weight of 646.56 g/mol. Its IUPAC name is 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid
• PubChem CID: 123289905
• Molecular Formula: C33H35Cl2F2N3O4
• Molecular Weight: 646.56 g/mol
• Exact Mass: 645.20
• IUPAC Name: 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NCOCC1C(c2cccc(Cl)c2F)C(C#N)(c2ccc(Cl)cc2F)C(CC(C)(C)C)N1C
• InChI: InChI=1S/C33H35Cl2F2N3O4/c1-32(2,3)15-28-33(17-38,22-11-10-20(34)14-24(22)36)29(21-7-6-8-23(35)30(21)37)26(40(28)4)16-44-18-39-25-12-9-19(31(41)42)13-27(25)43-5/h6-14,26,28-29,39H,15-16,18H2,1-5H3,(H,41,42)
• InChIKey: LHLSJNMWGYILQL-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.56
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid (CID 123289905) is 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NCOCC1C(c2cccc(Cl)c2F)C(C#N)(c2ccc(Cl)cc2F)C(CC(C)(C)C)N1C.

What is the InChIKey of 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid?

The InChIKey is LHLSJNMWGYILQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2F2N3O4/c1-32(2,3)15-28-33(17-38,22-11-10-20(34)14-24(22)36)29(21-7-6-8-23(35)30(21)37)26(40(28)4)16-44-18-39-25-12-9-19(31(41)42)13-27(25)43-5/h6-14,26,28-29,39H,15-16,18H2,1-5H3,(H,41,42).

What are the key properties of 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid?

4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid has a molecular weight of 646.56 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 123289905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).