2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C40H36F5N3O4 — CID 4606255

About 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 4606255) has the molecular formula C40H36F5N3O4 and a molecular weight of 717.74 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 4606255
• Molecular Formula: C40H36F5N3O4
• Molecular Weight: 717.74 g/mol
• Exact Mass: 717.26
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)O1
• InChI: InChI=1S/C40H36F5N3O4/c1-48(18-16-30-7-2-3-17-46-30)22-31-20-32(27-10-8-24(23-49)9-11-27)52-40(51-31)28-14-12-26(13-15-28)29-6-4-5-25(19-29)21-47-39(50)33-34(41)36(43)38(45)37(44)35(33)42/h2-15,17,19,31-32,40,49H,16,18,20-23H2,1H3,(H,47,50)
• InChIKey: WDHUEKUOAXNYCZ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
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 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 4606255) is 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)O1.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is WDHUEKUOAXNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F5N3O4/c1-48(18-16-30-7-2-3-17-46-30)22-31-20-32(27-10-8-24(23-49)9-11-27)52-40(51-31)28-14-12-26(13-15-28)29-6-4-5-25(19-29)21-47-39(50)33-34(41)36(43)38(45)37(44)35(33)42/h2-15,17,19,31-32,40,49H,16,18,20-23H2,1H3,(H,47,50).

What are the key properties of 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 717.74 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 4606255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).