4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C32H30Cl2F6N2O4 — CID 123888007

About 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 123888007) has the molecular formula C32H30Cl2F6N2O4 and a molecular weight of 691.50 g/mol. Its IUPAC name is 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 123888007
• Molecular Formula: C32H30Cl2F6N2O4
• Molecular Weight: 691.50 g/mol
• Exact Mass: 690.15
• IUPAC Name: 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(CC(=O)c1c(Cl)cccc1Cl)C(CCc1ccc(C(F)(F)F)cc1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C32H30Cl2F6N2O4/c1-17(15-26(43)27-24(33)3-2-4-25(27)34)22(14-7-18-5-10-20(11-6-18)31(35,36)37)28(44)23-16-41-42(29(23)32(38,39)40)21-12-8-19(9-13-21)30(45)46/h2-6,10-11,16-17,19,21-22H,7-9,12-15H2,1H3,(H,45,46)
• InChIKey: WRVOCJZFRFIAFG-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.50
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 123888007) is 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC(CC(=O)c1c(Cl)cccc1Cl)C(CCc1ccc(C(F)(F)F)cc1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is WRVOCJZFRFIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F6N2O4/c1-17(15-26(43)27-24(33)3-2-4-25(27)34)22(14-7-18-5-10-20(11-6-18)31(35,36)37)28(44)23-16-41-42(29(23)32(38,39)40)21-12-8-19(9-13-21)30(45)46/h2-6,10-11,16-17,19,21-22H,7-9,12-15H2,1H3,(H,45,46).

What are the key properties of 4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[5-(2,6-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 691.50 g/mol, XLogP of 9.38, 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-dichlorophenyl)-3-methyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123888007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).