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

C35H32F5NO5S — CID 6687480

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

2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6687480) has the molecular formula C35H32F5NO5S and a molecular weight of 673.70 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6687480
• Molecular Formula: C35H32F5NO5S
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.19
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: C[C@@H]1[C@H](CSCCO)O[C@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C35H32F5NO5S/c1-19-26(18-47-13-12-42)45-35(46-33(19)22-10-8-20(17-43)9-11-22)25-7-3-6-24(15-25)23-5-2-4-21(14-23)16-41-34(44)27-28(36)30(38)32(40)31(39)29(27)37/h2-11,14-15,19,26,33,35,42-43H,12-13,16-18H2,1H3,(H,41,44)/t19-,26+,33+,35+/m1/s1
• InChIKey: YDTSBJWRQVPPKD-OIAYXNGMSA-N
• XLogP: 6.99
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.70
LogP ≤ 5	6.99
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-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6687480) is 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@@H]1[C@H](CSCCO)O[C@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is YDTSBJWRQVPPKD-OIAYXNGMSA-N. The full InChI is InChI=1S/C35H32F5NO5S/c1-19-26(18-47-13-12-42)45-35(46-33(19)22-10-8-20(17-43)9-11-22)25-7-3-6-24(15-25)23-5-2-4-21(14-23)16-41-34(44)27-28(36)30(38)32(40)31(39)29(27)37/h2-11,14-15,19,26,33,35,42-43H,12-13,16-18H2,1H3,(H,41,44)/t19-,26+,33+,35+/m1/s1.

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

2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 673.70 g/mol, XLogP of 6.99, 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-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6687480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).