2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide

C42H29F6N3O8 — CID 46938437

About 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide

2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide (PubChem CID 46938437) has the molecular formula C42H29F6N3O8 and a molecular weight of 817.70 g/mol. Its IUPAC name is 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide
• PubChem CID: 46938437
• Molecular Formula: C42H29F6N3O8
• Molecular Weight: 817.70 g/mol
• Exact Mass: 817.19
• IUPAC Name: 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide
• SMILES: O=C(Nc1cccc(OCc2ccccc2)c1)c1cc(COc2ccc(C3N=C(C(F)(F)F)OC3=O)cc2)ccc1COc1ccc(C2N=C(C(F)(F)F)OC2=O)cc1
• InChI: InChI=1S/C42H29F6N3O8/c43-41(44,45)39-50-34(37(53)58-39)26-11-15-30(16-12-26)55-22-25-9-10-28(23-57-31-17-13-27(14-18-31)35-38(54)59-40(51-35)42(46,47)48)33(19-25)36(52)49-29-7-4-8-32(20-29)56-21-24-5-2-1-3-6-24/h1-20,34-35H,21-23H2,(H,49,52)
• InChIKey: AHVUITQEIKBTFV-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.70
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide?

The IUPAC name of 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide (CID 46938437) is 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide.

What is the SMILES notation for 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide?

The canonical SMILES for 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide is O=C(Nc1cccc(OCc2ccccc2)c1)c1cc(COc2ccc(C3N=C(C(F)(F)F)OC3=O)cc2)ccc1COc1ccc(C2N=C(C(F)(F)F)OC2=O)cc1.

What is the InChIKey of 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide?

The InChIKey is AHVUITQEIKBTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F6N3O8/c43-41(44,45)39-50-34(37(53)58-39)26-11-15-30(16-12-26)55-22-25-9-10-28(23-57-31-17-13-27(14-18-31)35-38(54)59-40(51-35)42(46,47)48)33(19-25)36(52)49-29-7-4-8-32(20-29)56-21-24-5-2-1-3-6-24/h1-20,34-35H,21-23H2,(H,49,52).

What are the key properties of 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide?

2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide has a molecular weight of 817.70 g/mol, XLogP of 8.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide is sourced from PubChem (CID 46938437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).