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

C31H37Cl2F3N2O4 — CID 123278266

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

4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 123278266) has the molecular formula C31H37Cl2F3N2O4 and a molecular weight of 629.55 g/mol. Its IUPAC name is 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 123278266
• Molecular Formula: C31H37Cl2F3N2O4
• Molecular Weight: 629.55 g/mol
• Exact Mass: 628.21
• IUPAC Name: 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Cl)c(C(=O)CCC(CCC2(C)CCCC2)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C31H37Cl2F3N2O4/c1-18-15-23(32)26(24(33)16-18)25(39)10-7-19(11-14-30(2)12-3-4-13-30)27(40)22-17-37-38(28(22)31(34,35)36)21-8-5-20(6-9-21)29(41)42/h15-17,19-21H,3-14H2,1-2H3,(H,41,42)
• InChIKey: YGZGXZAHSNDFDR-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 123278266) is 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CCC(CCC2(C)CCCC2)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1.

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

The InChIKey is YGZGXZAHSNDFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2F3N2O4/c1-18-15-23(32)26(24(33)16-18)25(39)10-7-19(11-14-30(2)12-3-4-13-30)27(40)22-17-37-38(28(22)31(34,35)36)21-8-5-20(6-9-21)29(41)42/h15-17,19-21H,3-14H2,1-2H3,(H,41,42).

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

4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 629.55 g/mol, XLogP of 9.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123278266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).