6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H22ClF3N2O4S — CID 18896145

About 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896145) has the molecular formula C24H22ClF3N2O4S and a molecular weight of 526.96 g/mol. Its IUPAC name is 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 18896145
• Molecular Formula: C24H22ClF3N2O4S
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.09
• IUPAC Name: 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C24H22ClF3N2O4S/c1-13(21(31)30-20-10-9-14(25)11-19(20)24(26,27)28)35-16-6-4-5-15(12-16)29-22(32)17-7-2-3-8-18(17)23(33)34/h2-6,9-13,17-18H,7-8H2,1H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: HZAHHUJZSBCILI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896145) is 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is HZAHHUJZSBCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4S/c1-13(21(31)30-20-10-9-14(25)11-19(20)24(26,27)28)35-16-6-4-5-15(12-16)29-22(32)17-7-2-3-8-18(17)23(33)34/h2-6,9-13,17-18H,7-8H2,1H3,(H,29,32)(H,30,31)(H,33,34).

What are the key properties of 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 526.96 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).