3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid

C26H26Cl2F2N2O2 — CID 68619063

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 68619063) has the molecular formula C26H26Cl2F2N2O2 and a molecular weight of 507.41 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68619063
• Molecular Formula: C26H26Cl2F2N2O2
• Molecular Weight: 507.41 g/mol
• Exact Mass: 506.13
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1CCCCC1CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C26H26Cl2F2N2O2/c1-14-5-2-3-6-15(14)11-21-26(13-31,18-10-9-16(27)12-20(18)29)22(24(32-21)25(33)34)17-7-4-8-19(28)23(17)30/h4,7-10,12,14-15,21-22,24,32H,2-3,5-6,11H2,1H3,(H,33,34)
• InChIKey: QQGYNOXZAJFOSA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid (CID 68619063) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid is CC1CCCCC1CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QQGYNOXZAJFOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N2O2/c1-14-5-2-3-6-15(14)11-21-26(13-31,18-10-9-16(27)12-20(18)29)22(24(32-21)25(33)34)17-7-4-8-19(28)23(17)30/h4,7-10,12,14-15,21-22,24,32H,2-3,5-6,11H2,1H3,(H,33,34).

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid?

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.41 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68619063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).