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

C31H25F5N2O5S — CID 4065886

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

2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 4065886) has the molecular formula C31H25F5N2O5S and a molecular weight of 632.61 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 4065886
• Molecular Formula: C31H25F5N2O5S
• Molecular Weight: 632.61 g/mol
• Exact Mass: 632.14
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C31H25F5N2O5S/c32-25-24(26(33)28(35)29(36)27(25)34)30(40)37-14-17-4-10-20(11-5-17)31-42-21(16-44-23-3-1-2-12-38(23)41)13-22(43-31)19-8-6-18(15-39)7-9-19/h1-12,21-22,31,39H,13-16H2,(H,37,40)
• InChIKey: QRVIKZZIHLPKAC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 94.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.61
LogP ≤ 5	5.78
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 4065886) is 2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is O=C(NCc1ccc(C2OC(CSc3cccc[n+]3[O-])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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The InChIKey is QRVIKZZIHLPKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N2O5S/c32-25-24(26(33)28(35)29(36)27(25)34)30(40)37-14-17-4-10-20(11-5-17)31-42-21(16-44-23-3-1-2-12-38(23)41)13-22(43-31)19-8-6-18(15-39)7-9-19/h1-12,21-22,31,39H,13-16H2,(H,37,40).

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

2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 632.61 g/mol, XLogP of 5.78, 9 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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 4065886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).