N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

C47H35F5N2O5S — CID 3517021

About N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 3517021) has the molecular formula C47H35F5N2O5S and a molecular weight of 834.86 g/mol. Its IUPAC name is N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 3517021
• Molecular Formula: C47H35F5N2O5S
• Molecular Weight: 834.86 g/mol
• Exact Mass: 834.22
• IUPAC Name: N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(NCc1cccc(-c2cccc(C3OC(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)CC(c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C47H35F5N2O5S/c48-38-37(39(49)41(51)42(52)40(38)50)45(56)53-24-28-9-7-14-32(21-28)33-15-8-16-34(22-33)46-57-35(23-36(58-46)29-19-17-27(25-55)18-20-29)26-60-47-54-43(30-10-3-1-4-11-30)44(59-47)31-12-5-2-6-13-31/h1-22,35-36,46,55H,23-26H2,(H,53,56)
• InChIKey: ZPCUJYRJIRGHPK-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.86
LogP ≤ 5	11.13
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 N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 3517021) is N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is O=C(NCc1cccc(-c2cccc(C3OC(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)CC(c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is ZPCUJYRJIRGHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35F5N2O5S/c48-38-37(39(49)41(51)42(52)40(38)50)45(56)53-24-28-9-7-14-32(21-28)33-15-8-16-34(22-33)46-57-35(23-36(58-46)29-19-17-27(25-55)18-20-29)26-60-47-54-43(30-10-3-1-4-11-30)44(59-47)31-12-5-2-6-13-31/h1-22,35-36,46,55H,23-26H2,(H,53,56).

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

N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 834.86 g/mol, XLogP of 11.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 3517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).