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

C33H26F5N5O4S — CID 4277563

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

2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 4277563) has the molecular formula C33H26F5N5O4S and a molecular weight of 683.66 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 4277563
• Molecular Formula: C33H26F5N5O4S
• Molecular Weight: 683.66 g/mol
• Exact Mass: 683.16
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CC1C(CSc2nnnn2-c2ccccc2)OC(c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C33H26F5N5O4S/c1-17-23(16-48-33-40-41-42-43(33)22-8-3-2-4-9-22)46-32(47-30(17)19-12-10-18(15-44)11-13-19)20-6-5-7-21(14-20)39-31(45)24-25(34)27(36)29(38)28(37)26(24)35/h2-14,17,23,30,32,44H,15-16H2,1H3,(H,39,45)
• InChIKey: LNMVLRPAOODROO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.66
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 4277563) is 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CSc2nnnn2-c2ccccc2)OC(c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is LNMVLRPAOODROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N5O4S/c1-17-23(16-48-33-40-41-42-43(33)22-8-3-2-4-9-22)46-32(47-30(17)19-12-10-18(15-44)11-13-19)20-6-5-7-21(14-20)39-31(45)24-25(34)27(36)29(38)28(37)26(24)35/h2-14,17,23,30,32,44H,15-16H2,1H3,(H,39,45).

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

2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 683.66 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 4277563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).