4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C₃₀H₃₂ClF₆N₃O₄ — CID 118383821

About 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383821) has the molecular formula C₃₀H₃₂ClF₆N₃O₄ and a molecular weight of 648.04 g/mol. Its IUPAC name is 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383821
• Molecular Formula: C₃₀H₃₂ClF₆N₃O₄
• Molecular Weight: 648.04 g/mol
• Exact Mass: 647.20
• IUPAC Name: 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3C(F)(F)F)C3CC4C(C3)C4(C)C)c2C(F)(F)F)CC1
• InChI: InChI=1S/C30H32ClF6N3O4/c1-27(2)19-11-16(12-20(19)27)39(14-22(41)23-18(29(32,33)34)5-4-6-21(23)31)25(42)17-13-38-40(24(17)30(35,36)37)15-7-9-28(3,10-8-15)26(43)44/h4-6,13,15-16,19-20H,7-12,14H2,1-3H3,(H,43,44)
• InChIKey: IIGXEWYLFZLWBL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.04
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383821) is 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3C(F)(F)F)C3CC4C(C3)C4(C)C)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is IIGXEWYLFZLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF6N3O4/c1-27(2)19-11-16(12-20(19)27)39(14-22(41)23-18(29(32,33)34)5-4-6-21(23)31)25(42)17-13-38-40(24(17)30(35,36)37)15-7-9-28(3,10-8-15)26(43)44/h4-6,13,15-16,19-20H,7-12,14H2,1-3H3,(H,43,44).

What are the key properties of 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 648.04 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118383821 — identifiers, structure, computed properties (public domain)

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