2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H15F7N2O4S — CID 18895605

About 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895605) has the molecular formula C24H15F7N2O4S and a molecular weight of 560.45 g/mol. Its IUPAC name is 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895605
• Molecular Formula: C24H15F7N2O4S
• Molecular Weight: 560.45 g/mol
• Exact Mass: 560.06
• IUPAC Name: 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C24H15F7N2O4S/c1-10(21(34)33-20-18(27)16(25)15(24(29,30)31)17(26)19(20)28)38-12-6-4-5-11(9-12)32-22(35)13-7-2-3-8-14(13)23(36)37/h2-10H,1H3,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: OCXPTUXRXTWOHP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895605) is 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is OCXPTUXRXTWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7N2O4S/c1-10(21(34)33-20-18(27)16(25)15(24(29,30)31)17(26)19(20)28)38-12-6-4-5-11(9-12)32-22(35)13-7-2-3-8-14(13)23(36)37/h2-10H,1H3,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 560.45 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).