(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C23H17F6N3O3S — CID 24995369

About (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24995369) has the molecular formula C23H17F6N3O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 24995369
• Molecular Formula: C23H17F6N3O3S
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.09
• IUPAC Name: (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2-c2cccc(F)c2)cc1F
• InChI: InChI=1S/C23H17F6N3O3S/c1-36(34,35)32-22-17(25)9-13(10-18(22)26)12-30-20(33)8-6-14-5-7-19(23(27,28)29)31-21(14)15-3-2-4-16(24)11-15/h2-11,32H,12H2,1H3,(H,30,33)/b8-6+
• InChIKey: JCRCEZFRUWXPMQ-SOFGYWHQSA-N
• XLogP: 4.89
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24995369) is (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2-c2cccc(F)c2)cc1F.

What is the InChIKey of (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is JCRCEZFRUWXPMQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H17F6N3O3S/c1-36(34,35)32-22-17(25)9-13(10-18(22)26)12-30-20(33)8-6-14-5-7-19(23(27,28)29)31-21(14)15-3-2-4-16(24)11-15/h2-11,32H,12H2,1H3,(H,30,33)/b8-6+.

What are the key properties of (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 529.46 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24995369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).