4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C28H32Cl2F3N3O4 — CID 134466427

About 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 134466427) has the molecular formula C28H32Cl2F3N3O4 and a molecular weight of 602.48 g/mol. Its IUPAC name is 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 134466427
• Molecular Formula: C28H32Cl2F3N3O4
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.17
• IUPAC Name: 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)C2CCCCC2)c(Cl)c1
• InChI: InChI=1S/C28H32Cl2F3N3O4/c1-16-12-20(29)23(21(30)13-16)22(37)15-35(17-6-4-3-5-7-17)25(38)19-14-34-36(24(19)28(31,32)33)18-8-10-27(2,11-9-18)26(39)40/h12-14,17-18H,3-11,15H2,1-2H3,(H,39,40)
• InChIKey: GDVNSIARGDQUMO-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 134466427) is 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)C2CCCCC2)c(Cl)c1.

What is the InChIKey of 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is GDVNSIARGDQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F3N3O4/c1-16-12-20(29)23(21(30)13-16)22(37)15-35(17-6-4-3-5-7-17)25(38)19-14-34-36(24(19)28(31,32)33)18-8-10-27(2,11-9-18)26(39)40/h12-14,17-18H,3-11,15H2,1-2H3,(H,39,40).

What are the key properties of 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 602.48 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 134466427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).