2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C38H30F5NO4S — CID 4195402

About 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 4195402) has the molecular formula C38H30F5NO4S and a molecular weight of 691.72 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 4195402
• Molecular Formula: C38H30F5NO4S
• Molecular Weight: 691.72 g/mol
• Exact Mass: 691.18
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1cccc(-c2cccc(C3OC(CSc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C38H30F5NO4S/c39-32-31(33(40)35(42)36(43)34(32)41)37(46)44-19-23-6-4-7-25(16-23)26-8-5-9-27(17-26)38-47-28(21-49-29-10-2-1-3-11-29)18-30(48-38)24-14-12-22(20-45)13-15-24/h1-17,28,30,38,45H,18-21H2,(H,44,46)
• InChIKey: PGZGULHYODKMMD-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.72
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 4195402) is 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2cccc(C3OC(CSc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is PGZGULHYODKMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F5NO4S/c39-32-31(33(40)35(42)36(43)34(32)41)37(46)44-19-23-6-4-7-25(16-23)26-8-5-9-27(17-26)38-47-28(21-49-29-10-2-1-3-11-29)18-30(48-38)24-14-12-22(20-45)13-15-24/h1-17,28,30,38,45H,18-21H2,(H,44,46).

What are the key properties of 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 691.72 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 4195402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).