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

C26H25Cl2F6N3O4 — CID 118383329

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

(1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 118383329) has the molecular formula C26H25Cl2F6N3O4 and a molecular weight of 628.40 g/mol. Its IUPAC name is (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383329
• Molecular Formula: C26H25Cl2F6N3O4
• Molecular Weight: 628.40 g/mol
• Exact Mass: 627.11
• IUPAC Name: (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@@H]1C[C@@H](n2ncc(C(=O)NC(CC(=O)c3c(Cl)cccc3Cl)C3(C(F)(F)F)CC3)c2C(F)(F)F)CC[C@@H]1C(=O)O
• InChI: InChI=1S/C26H25Cl2F6N3O4/c1-12-9-13(5-6-14(12)23(40)41)37-21(25(29,30)31)15(11-35-37)22(39)36-19(24(7-8-24)26(32,33)34)10-18(38)20-16(27)3-2-4-17(20)28/h2-4,11-14,19H,5-10H2,1H3,(H,36,39)(H,40,41)/t12-,13+,14+,19?/m1/s1
• InChIKey: PYAFUUDYODNGFK-FBNKNULBSA-N
• XLogP: 6.98
• 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	628.40
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (CID 118383329) is (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is C[C@@H]1C[C@@H](n2ncc(C(=O)NC(CC(=O)c3c(Cl)cccc3Cl)C3(C(F)(F)F)CC3)c2C(F)(F)F)CC[C@@H]1C(=O)O.

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

The InChIKey is PYAFUUDYODNGFK-FBNKNULBSA-N. The full InChI is InChI=1S/C26H25Cl2F6N3O4/c1-12-9-13(5-6-14(12)23(40)41)37-21(25(29,30)31)15(11-35-37)22(39)36-19(24(7-8-24)26(32,33)34)10-18(38)20-16(27)3-2-4-17(20)28/h2-4,11-14,19H,5-10H2,1H3,(H,36,39)(H,40,41)/t12-,13+,14+,19?/m1/s1.

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

(1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 628.40 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).