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

C34H31F5N2O4 — CID 6705463

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

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6705463) has the molecular formula C34H31F5N2O4 and a molecular weight of 626.62 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 6705463
• Molecular Formula: C34H31F5N2O4
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: C[C@@H]1[C@H](CN(C)Cc2ccccc2)O[C@H](c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C34H31F5N2O4/c1-19-25(17-41(2)16-20-6-4-3-5-7-20)44-34(45-32(19)22-10-8-21(18-42)9-11-22)23-12-14-24(15-13-23)40-33(43)26-27(35)29(37)31(39)30(38)28(26)36/h3-15,19,25,32,34,42H,16-18H2,1-2H3,(H,40,43)/t19-,25+,32+,34+/m1/s1
• InChIKey: GGYZDNDKIZMYKG-SBRJTKLXSA-N
• XLogP: 7.05
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	7.05
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 N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 6705463) is N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is C[C@@H]1[C@H](CN(C)Cc2ccccc2)O[C@H](c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is GGYZDNDKIZMYKG-SBRJTKLXSA-N. The full InChI is InChI=1S/C34H31F5N2O4/c1-19-25(17-41(2)16-20-6-4-3-5-7-20)44-34(45-32(19)22-10-8-21(18-42)9-11-22)23-12-14-24(15-13-23)40-33(43)26-27(35)29(37)31(39)30(38)28(26)36/h3-15,19,25,32,34,42H,16-18H2,1-2H3,(H,40,43)/t19-,25+,32+,34+/m1/s1.

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

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 626.62 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6705463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).