4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C29H36Cl2F3N3O3 — CID 118383099

About 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383099) has the molecular formula C29H36Cl2F3N3O3 and a molecular weight of 602.53 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383099
• Molecular Formula: C29H36Cl2F3N3O3
• Molecular Weight: 602.53 g/mol
• Exact Mass: 601.21
• IUPAC Name: 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Cl)c(CCN(CC2(C)CCCCC2)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C29H36Cl2F3N3O3/c1-18-14-23(30)21(24(31)15-18)10-13-36(17-28(2)11-4-3-5-12-28)26(38)22-16-35-37(25(22)29(32,33)34)20-8-6-19(7-9-20)27(39)40/h14-16,19-20H,3-13,17H2,1-2H3,(H,39,40)
• InChIKey: WLTLZKMUFHARRU-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383099) is 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Cl)c(CCN(CC2(C)CCCCC2)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1.

What is the InChIKey of 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is WLTLZKMUFHARRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F3N3O3/c1-18-14-23(30)21(24(31)15-18)10-13-36(17-28(2)11-4-3-5-12-28)26(38)22-16-35-37(25(22)29(32,33)34)20-8-6-19(7-9-20)27(39)40/h14-16,19-20H,3-13,17H2,1-2H3,(H,39,40).

What are the key properties of 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 602.53 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2,6-dichloro-4-methylphenyl)ethyl-[(1-methylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).