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

C34H30F5NO5S — CID 6693195

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6693195) has the molecular formula C34H30F5NO5S and a molecular weight of 659.67 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6693195
• Molecular Formula: C34H30F5NO5S
• Molecular Weight: 659.67 g/mol
• Exact Mass: 659.18
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C34H30F5NO5S/c35-28-27(29(36)31(38)32(39)30(28)37)33(43)40-16-23-3-1-2-4-25(23)20-9-11-22(12-10-20)34-44-24(18-46-14-13-41)15-26(45-34)21-7-5-19(17-42)6-8-21/h1-12,24,26,34,41-42H,13-18H2,(H,40,43)/t24-,26+,34+/m0/s1
• InChIKey: CHEVQKIEESOPJZ-DMXFMILNSA-N
• XLogP: 6.74
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6693195) is 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is CHEVQKIEESOPJZ-DMXFMILNSA-N. The full InChI is InChI=1S/C34H30F5NO5S/c35-28-27(29(36)31(38)32(39)30(28)37)33(43)40-16-23-3-1-2-4-25(23)20-9-11-22(12-10-20)34-44-24(18-46-14-13-41)15-26(45-34)21-7-5-19(17-42)6-8-21/h1-12,24,26,34,41-42H,13-18H2,(H,40,43)/t24-,26+,34+/m0/s1.

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 659.67 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6693195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).