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

C39H33F5N2O4 — CID 6708079

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

N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6708079) has the molecular formula C39H33F5N2O4 and a molecular weight of 688.69 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 6708079
• Molecular Formula: C39H33F5N2O4
• Molecular Weight: 688.69 g/mol
• Exact Mass: 688.24
• IUPAC Name: N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C39H33F5N2O4/c40-33-32(34(41)36(43)37(44)35(33)42)38(48)45-29-17-15-28(16-18-29)39-49-30(19-31(50-39)27-13-11-26(23-47)12-14-27)22-46(20-24-7-3-1-4-8-24)21-25-9-5-2-6-10-25/h1-18,30-31,39,47H,19-23H2,(H,45,48)/t30-,31+,39+/m1/s1
• InChIKey: UEPJWQHNWRLIGQ-KJIWSKFMSA-N
• XLogP: 8.37
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	8.37
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,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 6708079) is N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is O=C(Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is UEPJWQHNWRLIGQ-KJIWSKFMSA-N. The full InChI is InChI=1S/C39H33F5N2O4/c40-33-32(34(41)36(43)37(44)35(33)42)38(48)45-29-17-15-28(16-18-29)39-49-30(19-31(50-39)27-13-11-26(23-47)12-14-27)22-46(20-24-7-3-1-4-8-24)21-25-9-5-2-6-10-25/h1-18,30-31,39,47H,19-23H2,(H,45,48)/t30-,31+,39+/m1/s1.

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

N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 688.69 g/mol, XLogP of 8.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6708079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).