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

C32H26F5NO4S — CID 6688076

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

2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6688076) has the molecular formula C32H26F5NO4S and a molecular weight of 615.62 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6688076
• Molecular Formula: C32H26F5NO4S
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.15
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: C[C@@H]1[C@H](CSc2ccccc2)O[C@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C32H26F5NO4S/c1-17-23(16-43-22-8-3-2-4-9-22)41-32(42-30(17)19-12-10-18(15-39)11-13-19)20-6-5-7-21(14-20)38-31(40)24-25(33)27(35)29(37)28(36)26(24)34/h2-14,17,23,30,32,39H,15-16H2,1H3,(H,38,40)/t17-,23+,30+,32+/m1/s1
• InChIKey: DCMWFLZGSZCLIK-JDWGYPCLSA-N
• XLogP: 7.71
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	7.71
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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide (CID 6688076) is 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide is C[C@@H]1[C@H](CSc2ccccc2)O[C@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is DCMWFLZGSZCLIK-JDWGYPCLSA-N. The full InChI is InChI=1S/C32H26F5NO4S/c1-17-23(16-43-22-8-3-2-4-9-22)41-32(42-30(17)19-12-10-18(15-39)11-13-19)20-6-5-7-21(14-20)38-31(40)24-25(33)27(35)29(37)28(36)26(24)34/h2-14,17,23,30,32,39H,15-16H2,1H3,(H,38,40)/t17-,23+,30+,32+/m1/s1.

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

2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 615.62 g/mol, XLogP of 7.71, 8 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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6688076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).