4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid

C33H32Cl2F2N2O4 — CID 58222890

About 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid

4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid (PubChem CID 58222890) has the molecular formula C33H32Cl2F2N2O4 and a molecular weight of 629.53 g/mol. Its IUPAC name is 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid
• PubChem CID: 58222890
• Molecular Formula: C33H32Cl2F2N2O4
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.17
• IUPAC Name: 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid
• SMILES: COc1cc(CCC(=O)N2C[C@H](CC(C)(C)C)[C@@](C#N)(c3ccc(Cl)cc3F)[C@@H]2c2cccc(Cl)c2F)ccc1C(=O)O
• InChI: InChI=1S/C33H32Cl2F2N2O4/c1-32(2,3)16-20-17-39(28(40)13-9-19-8-11-22(31(41)42)27(14-19)43-4)30(23-6-5-7-25(35)29(23)37)33(20,18-38)24-12-10-21(34)15-26(24)36/h5-8,10-12,14-15,20,30H,9,13,16-17H2,1-4H3,(H,41,42)/t20-,30-,33-/m0/s1
• InChIKey: LQHYSPXKBVBMES-IEKAQBMFSA-N
• XLogP: 8.01
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid (CID 58222890) is 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid is COc1cc(CCC(=O)N2C[C@H](CC(C)(C)C)[C@@](C#N)(c3ccc(Cl)cc3F)[C@@H]2c2cccc(Cl)c2F)ccc1C(=O)O.

What is the InChIKey of 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid?

The InChIKey is LQHYSPXKBVBMES-IEKAQBMFSA-N. The full InChI is InChI=1S/C33H32Cl2F2N2O4/c1-32(2,3)16-20-17-39(28(40)13-9-19-8-11-22(31(41)42)27(14-19)43-4)30(23-6-5-7-25(35)29(23)37)33(20,18-38)24-12-10-21(34)15-26(24)36/h5-8,10-12,14-15,20,30H,9,13,16-17H2,1-4H3,(H,41,42)/t20-,30-,33-/m0/s1.

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

4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid has a molecular weight of 629.53 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid is sourced from PubChem (CID 58222890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).