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

C43H57F5N2O4 — CID 6687066

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

N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6687066) has the molecular formula C43H57F5N2O4 and a molecular weight of 760.93 g/mol. Its IUPAC name is N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 6687066
• Molecular Formula: C43H57F5N2O4
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.42
• IUPAC Name: N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1O[C@@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H](c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C43H57F5N2O4/c1-4-6-8-10-12-14-24-50(25-15-13-11-9-7-5-2)27-34-29(3)41(32-20-18-31(28-51)19-21-32)54-43(53-34)33-22-16-30(17-23-33)26-49-42(52)35-36(44)38(46)40(48)39(47)37(35)45/h16-23,29,34,41,43,51H,4-15,24-28H2,1-3H3,(H,49,52)/t29-,34+,41+,43+/m0/s1
• InChIKey: SYLXGFWPBKXROA-PLZMJAOBSA-N
• XLogP: 10.62
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 6687066) is N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is CCCCCCCCN(CCCCCCCC)C[C@H]1O[C@@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H](c2ccc(CO)cc2)[C@H]1C.

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

The InChIKey is SYLXGFWPBKXROA-PLZMJAOBSA-N. The full InChI is InChI=1S/C43H57F5N2O4/c1-4-6-8-10-12-14-24-50(25-15-13-11-9-7-5-2)27-34-29(3)41(32-20-18-31(28-51)19-21-32)54-43(53-34)33-22-16-30(17-23-33)26-49-42(52)35-36(44)38(46)40(48)39(47)37(35)45/h16-23,29,34,41,43,51H,4-15,24-28H2,1-3H3,(H,49,52)/t29-,34+,41+,43+/m0/s1.

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

N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 760.93 g/mol, XLogP of 10.62, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6687066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).