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

C36H30F5N3O4S — CID 3292674

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 3292674) has the molecular formula C36H30F5N3O4S and a molecular weight of 695.71 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 3292674
• Molecular Formula: C36H30F5N3O4S
• Molecular Weight: 695.71 g/mol
• Exact Mass: 695.19
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1
• InChI: InChI=1S/C36H30F5N3O4S/c1-44-15-14-42-36(44)49-19-25-16-27(22-8-6-20(18-45)7-9-22)48-35(47-25)23-12-10-21(11-13-23)26-5-3-2-4-24(26)17-43-34(46)28-29(37)31(39)33(41)32(40)30(28)38/h2-15,25,27,35,45H,16-19H2,1H3,(H,43,46)
• InChIKey: CSIPCZOLKGVQMS-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.71
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 3292674) is 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1.

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

The InChIKey is CSIPCZOLKGVQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F5N3O4S/c1-44-15-14-42-36(44)49-19-25-16-27(22-8-6-20(18-45)7-9-22)48-35(47-25)23-12-10-21(11-13-23)26-5-3-2-4-24(26)17-43-34(46)28-29(37)31(39)33(41)32(40)30(28)38/h2-15,25,27,35,45H,16-19H2,1H3,(H,43,46).

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 695.71 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 3292674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).