6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide

C36H32F6N4O5S — CID 18766329

About 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide

6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide (PubChem CID 18766329) has the molecular formula C36H32F6N4O5S and a molecular weight of 746.73 g/mol. Its IUPAC name is 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide
• PubChem CID: 18766329
• Molecular Formula: C36H32F6N4O5S
• Molecular Weight: 746.73 g/mol
• Exact Mass: 746.20
• IUPAC Name: 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide
• SMILES: CC(SC1COC(c2ccc3cc(C(=O)Nc4ccc(OCC(F)(F)C(F)F)cc4)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C36H32F6N4O5S/c1-21(35(48,17-46-20-43-19-44-46)30-11-6-26(37)14-31(30)38)52-29-15-49-33(50-16-29)25-5-3-22-12-24(4-2-23(22)13-25)32(47)45-27-7-9-28(10-8-27)51-18-36(41,42)34(39)40/h2-14,19-21,29,33-34,48H,15-18H2,1H3,(H,45,47)
• InChIKey: AKXUOXQYXLAHDT-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.73
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide?

The IUPAC name of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide (CID 18766329) is 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide?

The canonical SMILES for 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide is CC(SC1COC(c2ccc3cc(C(=O)Nc4ccc(OCC(F)(F)C(F)F)cc4)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide?

The InChIKey is AKXUOXQYXLAHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6N4O5S/c1-21(35(48,17-46-20-43-19-44-46)30-11-6-26(37)14-31(30)38)52-29-15-49-33(50-16-29)25-5-3-22-12-24(4-2-23(22)13-25)32(47)45-27-7-9-28(10-8-27)51-18-36(41,42)34(39)40/h2-14,19-21,29,33-34,48H,15-18H2,1H3,(H,45,47).

What are the key properties of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide?

6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide has a molecular weight of 746.73 g/mol, XLogP of 7.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18766329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).