4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C26H25ClF7N3O4 — CID 118382938

About 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118382938) has the molecular formula C26H25ClF7N3O4 and a molecular weight of 611.94 g/mol. Its IUPAC name is 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118382938
• Molecular Formula: C26H25ClF7N3O4
• Molecular Weight: 611.94 g/mol
• Exact Mass: 611.14
• IUPAC Name: 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2cc(C(=O)NC(CC(=O)c3c(F)cccc3Cl)C3(C(F)(F)F)CC3)c(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C26H25ClF7N3O4/c1-23(22(40)41)7-5-13(6-8-23)37-12-14(20(36-37)25(29,30)31)21(39)35-18(24(9-10-24)26(32,33)34)11-17(38)19-15(27)3-2-4-16(19)28/h2-4,12-13,18H,5-11H2,1H3,(H,35,39)(H,40,41)
• InChIKey: QKIATPASMGEDKI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.94
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118382938) is 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2cc(C(=O)NC(CC(=O)c3c(F)cccc3Cl)C3(C(F)(F)F)CC3)c(C(F)(F)F)n2)CC1.

What is the InChIKey of 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is QKIATPASMGEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF7N3O4/c1-23(22(40)41)7-5-13(6-8-23)37-12-14(20(36-37)25(29,30)31)21(39)35-18(24(9-10-24)26(32,33)34)11-17(38)19-15(27)3-2-4-16(19)28/h2-4,12-13,18H,5-11H2,1H3,(H,35,39)(H,40,41).

What are the key properties of 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 611.94 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2-chloro-6-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118382938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).