N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

C41H35F5N2O5S — CID 6691248

About N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6691248) has the molecular formula C41H35F5N2O5S and a molecular weight of 762.80 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 6691248
• Molecular Formula: C41H35F5N2O5S
• Molecular Weight: 762.80 g/mol
• Exact Mass: 762.22
• IUPAC Name: N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2O[C@H](c3ccc(-c4ccccc4CNC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)OC(c3ccc(CO)cc3)[C@@H]2C)cc1
• InChI: InChI=1S/C41H35F5N2O5S/c1-22-32(21-54-30-17-15-29(16-18-30)48-23(2)50)52-41(53-39(22)26-9-7-24(20-49)8-10-26)27-13-11-25(12-14-27)31-6-4-3-5-28(31)19-47-40(51)33-34(42)36(44)38(46)37(45)35(33)43/h3-18,22,32,39,41,49H,19-21H2,1-2H3,(H,47,51)(H,48,50)/t22-,32+,39?,41+/m1/s1
• InChIKey: IVGHAEJXUDPZCO-NAGFDBGOSA-N
• XLogP: 9.01
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.80
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 6691248) is N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is CC(=O)Nc1ccc(SC[C@@H]2O[C@H](c3ccc(-c4ccccc4CNC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)OC(c3ccc(CO)cc3)[C@@H]2C)cc1.

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

The InChIKey is IVGHAEJXUDPZCO-NAGFDBGOSA-N. The full InChI is InChI=1S/C41H35F5N2O5S/c1-22-32(21-54-30-17-15-29(16-18-30)48-23(2)50)52-41(53-39(22)26-9-7-24(20-49)8-10-26)27-13-11-25(12-14-27)31-6-4-3-5-28(31)19-47-40(51)33-34(42)36(44)38(46)37(45)35(33)43/h3-18,22,32,39,41,49H,19-21H2,1-2H3,(H,47,51)(H,48,50)/t22-,32+,39?,41+/m1/s1.

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

N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 762.80 g/mol, XLogP of 9.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6691248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).