(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C25H23F4N3O3S — CID 24993172

About (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24993172) has the molecular formula C25H23F4N3O3S and a molecular weight of 521.54 g/mol. Its IUPAC name is (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 24993172
• Molecular Formula: C25H23F4N3O3S
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.14
• IUPAC Name: (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2CCc2ccccc2)cc1F
• InChI: InChI=1S/C25H23F4N3O3S/c1-36(34,35)32-22-12-8-18(15-20(22)26)16-30-24(33)14-10-19-9-13-23(25(27,28)29)31-21(19)11-7-17-5-3-2-4-6-17/h2-6,8-10,12-15,32H,7,11,16H2,1H3,(H,30,33)/b14-10+
• InChIKey: QVUVBGLSRZUFEB-GXDHUFHOSA-N
• XLogP: 4.73
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	4.73
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-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24993172) is (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2CCc2ccccc2)cc1F.

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

The InChIKey is QVUVBGLSRZUFEB-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H23F4N3O3S/c1-36(34,35)32-22-12-8-18(15-20(22)26)16-30-24(33)14-10-19-9-13-23(25(27,28)29)31-21(19)11-7-17-5-3-2-4-6-17/h2-6,8-10,12-15,32H,7,11,16H2,1H3,(H,30,33)/b14-10+.

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

(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 521.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24993172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).