N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide

C36H32F3N3O6 — CID 126690587

About N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide

N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide (PubChem CID 126690587) has the molecular formula C36H32F3N3O6 and a molecular weight of 659.66 g/mol. Its IUPAC name is N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide
• PubChem CID: 126690587
• Molecular Formula: C36H32F3N3O6
• Molecular Weight: 659.66 g/mol
• Exact Mass: 659.22
• IUPAC Name: N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(Cc3ccc(-c4nc(-c5ccc(C)cc5)co4)cc3)CC(O)O)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H32F3N3O6/c1-22-3-7-24(8-4-22)31-21-48-34(41-31)25-9-5-23(6-10-25)19-42(20-33(44)45)35(46)26-11-14-28(15-12-26)40-32(43)17-27-13-16-29(47-2)18-30(27)36(37,38)39/h3-16,18,21,33,44-45H,17,19-20H2,1-2H3,(H,40,43)
• InChIKey: KBDKSXDFJXNDHU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide?

The IUPAC name of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide (CID 126690587) is N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide.

What is the SMILES notation for N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide?

The canonical SMILES for N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide is COc1ccc(CC(=O)Nc2ccc(C(=O)N(Cc3ccc(-c4nc(-c5ccc(C)cc5)co4)cc3)CC(O)O)cc2)c(C(F)(F)F)c1.

What is the InChIKey of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide?

The InChIKey is KBDKSXDFJXNDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N3O6/c1-22-3-7-24(8-4-22)31-21-48-34(41-31)25-9-5-23(6-10-25)19-42(20-33(44)45)35(46)26-11-14-28(15-12-26)40-32(43)17-27-13-16-29(47-2)18-30(27)36(37,38)39/h3-16,18,21,33,44-45H,17,19-20H2,1-2H3,(H,40,43).

What are the key properties of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide?

N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide has a molecular weight of 659.66 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 126690587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).