4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C28H29ClF3N3O3 — CID 118383279

About 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383279) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383279
• Molecular Formula: C28H29ClF3N3O3
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccccc1CCN(Cc1ccc(Cl)cc1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C28H29ClF3N3O3/c1-18-4-2-3-5-20(18)14-15-34(17-19-6-10-22(29)11-7-19)26(36)24-16-33-35(25(24)28(30,31)32)23-12-8-21(9-13-23)27(37)38/h2-7,10-11,16,21,23H,8-9,12-15,17H2,1H3,(H,37,38)
• InChIKey: VFIVWAZGIKBZHY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383279) is 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1ccccc1CCN(Cc1ccc(Cl)cc1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is VFIVWAZGIKBZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O3/c1-18-4-2-3-5-20(18)14-15-34(17-19-6-10-22(29)11-7-19)26(36)24-16-33-35(25(24)28(30,31)32)23-12-8-21(9-13-23)27(37)38/h2-7,10-11,16,21,23H,8-9,12-15,17H2,1H3,(H,37,38).

What are the key properties of 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 548.01 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).