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

C30H26F5N3O4S — CID 4997751

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

2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 4997751) has the molecular formula C30H26F5N3O4S and a molecular weight of 619.61 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 4997751
• Molecular Formula: C30H26F5N3O4S
• Molecular Weight: 619.61 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CC1C(CSc2nccn2C)OC(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C30H26F5N3O4S/c1-15-20(14-43-30-36-11-12-38(30)2)41-29(42-27(15)17-5-3-16(13-39)4-6-17)18-7-9-19(10-8-18)37-28(40)21-22(31)24(33)26(35)25(34)23(21)32/h3-12,15,20,27,29,39H,13-14H2,1-2H3,(H,37,40)
• InChIKey: LWFPUDLMFXWUHF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 4997751) is 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CSc2nccn2C)OC(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is LWFPUDLMFXWUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N3O4S/c1-15-20(14-43-30-36-11-12-38(30)2)41-29(42-27(15)17-5-3-16(13-39)4-6-17)18-7-9-19(10-8-18)37-28(40)21-22(31)24(33)26(35)25(34)23(21)32/h3-12,15,20,27,29,39H,13-14H2,1-2H3,(H,37,40).

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

2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 619.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 4997751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).