N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

C40H41F5N2O4 — CID 4255469

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

N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 4255469) has the molecular formula C40H41F5N2O4 and a molecular weight of 708.77 g/mol. Its IUPAC name is N-[[3-[3-[4-(azocan-1-ylmethyl)-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-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 4255469
• Molecular Formula: C40H41F5N2O4
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.30
• IUPAC Name: N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: CC1C(CN2CCCCCCC2)OC(c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C40H41F5N2O4/c1-24-31(22-47-17-5-3-2-4-6-18-47)50-40(51-38(24)27-15-13-25(23-48)14-16-27)30-12-8-11-29(20-30)28-10-7-9-26(19-28)21-46-39(49)32-33(41)35(43)37(45)36(44)34(32)42/h7-16,19-20,24,31,38,40,48H,2-6,17-18,21-23H2,1H3,(H,46,49)
• InChIKey: LFRWACKRZUIFDX-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	8.53
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-[[3-[3-[4-(azocan-1-ylmethyl)-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-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 4255469) is N-[[3-[3-[4-(azocan-1-ylmethyl)-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-[[3-[3-[4-(azocan-1-ylmethyl)-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-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is CC1C(CN2CCCCCCC2)OC(c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is LFRWACKRZUIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F5N2O4/c1-24-31(22-47-17-5-3-2-4-6-18-47)50-40(51-38(24)27-15-13-25(23-48)14-16-27)30-12-8-11-29(20-30)28-10-7-9-26(19-28)21-46-39(49)32-33(41)35(43)37(45)36(44)34(32)42/h7-16,19-20,24,31,38,40,48H,2-6,17-18,21-23H2,1H3,(H,46,49).

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

N-[[3-[3-[4-(azocan-1-ylmethyl)-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 708.77 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-(azocan-1-ylmethyl)-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 4255469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).