6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H24ClF3N2O4S — CID 18896290

About 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896290) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 18896290
• Molecular Formula: C25H24ClF3N2O4S
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.11
• IUPAC Name: 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C25H24ClF3N2O4S/c1-2-21(23(33)31-20-12-14(25(27,28)29)10-11-19(20)26)36-16-7-5-6-15(13-16)30-22(32)17-8-3-4-9-18(17)24(34)35/h3-7,10-13,17-18,21H,2,8-9H2,1H3,(H,30,32)(H,31,33)(H,34,35)
• InChIKey: GTEHNYKMCDALKS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	6.47
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-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896290) is 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is GTEHNYKMCDALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c1-2-21(23(33)31-20-12-14(25(27,28)29)10-11-19(20)26)36-16-7-5-6-15(13-16)30-22(32)17-8-3-4-9-18(17)24(34)35/h3-7,10-13,17-18,21H,2,8-9H2,1H3,(H,30,32)(H,31,33)(H,34,35).

What are the key properties of 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 540.99 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).