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

C25H24F3N3O3S — CID 70828159

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

(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 70828159) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 70828159
• Molecular Formula: C25H24F3N3O3S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C/c2ccc(CF)nc2CCc2ccccc2)cc1F
• InChI: InChI=1S/C25H24F3N3O3S/c1-35(33,34)31-25-21(27)13-18(14-22(25)28)16-29-24(32)12-9-19-8-10-20(15-26)30-23(19)11-7-17-5-3-2-4-6-17/h2-6,8-10,12-14,31H,7,11,15-16H2,1H3,(H,29,32)/b12-9+
• InChIKey: MMGHJWUSKRVLMO-FMIVXFBMSA-N
• XLogP: 4.32
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.32
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-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide (CID 70828159) is (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide is CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C/c2ccc(CF)nc2CCc2ccccc2)cc1F.

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

The InChIKey is MMGHJWUSKRVLMO-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-35(33,34)31-25-21(27)13-18(14-22(25)28)16-29-24(32)12-9-19-8-10-20(15-26)30-23(19)11-7-17-5-3-2-4-6-17/h2-6,8-10,12-14,31H,7,11,15-16H2,1H3,(H,29,32)/b12-9+.

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

(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 503.55 g/mol, XLogP of 4.32, 10 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-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 70828159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).