4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one

C19H20F3N3O5S — CID 145129142

About 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one

4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one (PubChem CID 145129142) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one
• PubChem CID: 145129142
• Molecular Formula: C19H20F3N3O5S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.11
• IUPAC Name: 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one
• SMILES: N/C(=C\NC1C(O)C(CO)OC(Sc2cc[nH]c(=O)c2)C1O)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C19H20F3N3O5S/c20-10-3-8(4-11(21)15(10)22)12(23)6-25-16-17(28)13(7-26)30-19(18(16)29)31-9-1-2-24-14(27)5-9/h1-6,13,16-19,25-26,28-29H,7,23H2,(H,24,27)/b12-6-
• InChIKey: NCYNLQFGFBIRMU-SDQBBNPISA-N
• XLogP: 0.24
• TPSA: 140.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one?

The IUPAC name of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one (CID 145129142) is 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one.

What is the SMILES notation for 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one?

The canonical SMILES for 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one is N/C(=C\NC1C(O)C(CO)OC(Sc2cc[nH]c(=O)c2)C1O)c1cc(F)c(F)c(F)c1.

What is the InChIKey of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one?

The InChIKey is NCYNLQFGFBIRMU-SDQBBNPISA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c20-10-3-8(4-11(21)15(10)22)12(23)6-25-16-17(28)13(7-26)30-19(18(16)29)31-9-1-2-24-14(27)5-9/h1-6,13,16-19,25-26,28-29H,7,23H2,(H,24,27)/b12-6-.

What are the key properties of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one?

4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one has a molecular weight of 459.45 g/mol, XLogP of 0.24, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 145129142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).