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

C35H38F5N3O4 — CID 3545958

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

2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 3545958) has the molecular formula C35H38F5N3O4 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 3545958
• Molecular Formula: C35H38F5N3O4
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.28
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C35H38F5N3O4/c36-29-28(30(37)32(39)33(40)31(29)38)34(45)41-17-21-5-11-24(12-6-21)35-46-26(16-27(47-35)23-9-7-22(20-44)8-10-23)19-43-15-3-4-25(43)18-42-13-1-2-14-42/h5-12,25-27,35,44H,1-4,13-20H2,(H,41,45)
• InChIKey: XHXXRUJYEGUQRX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	5.91
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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 3545958) is 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is O=C(NCc1ccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is XHXXRUJYEGUQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F5N3O4/c36-29-28(30(37)32(39)33(40)31(29)38)34(45)41-17-21-5-11-24(12-6-21)35-46-26(16-27(47-35)23-9-7-22(20-44)8-10-23)19-43-15-3-4-25(43)18-42-13-1-2-14-42/h5-12,25-27,35,44H,1-4,13-20H2,(H,41,45).

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

2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 659.70 g/mol, XLogP of 5.91, 10 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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 3545958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).