4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C26H24Cl2F7N3O4 — CID 118383579

About 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383579) has the molecular formula C26H24Cl2F7N3O4 and a molecular weight of 646.39 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383579
• Molecular Formula: C26H24Cl2F7N3O4
• Molecular Weight: 646.39 g/mol
• Exact Mass: 645.10
• IUPAC Name: 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)ccc(F)c3Cl)C3(C(F)(F)F)CC3)c2C(F)(F)F)CC1
• InChI: InChI=1S/C26H24Cl2F7N3O4/c1-23(22(41)42)6-4-12(5-7-23)38-20(25(30,31)32)13(11-36-38)21(40)37-17(24(8-9-24)26(33,34)35)10-16(39)18-14(27)2-3-15(29)19(18)28/h2-3,11-12,17H,4-10H2,1H3,(H,37,40)(H,41,42)
• InChIKey: VHAKMVVBUMCSPA-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.39
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383579) is 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)ccc(F)c3Cl)C3(C(F)(F)F)CC3)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VHAKMVVBUMCSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F7N3O4/c1-23(22(41)42)6-4-12(5-7-23)38-20(25(30,31)32)13(11-36-38)21(40)37-17(24(8-9-24)26(33,34)35)10-16(39)18-14(27)2-3-15(29)19(18)28/h2-3,11-12,17H,4-10H2,1H3,(H,37,40)(H,41,42).

What are the key properties of 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 646.39 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2,6-dichloro-3-fluorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).