3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide

C29H27F3N4O3 — CID 166997275

About 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide

3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide (PubChem CID 166997275) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
• PubChem CID: 166997275
• Molecular Formula: C29H27F3N4O3
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
• SMILES: Cc1cccc(-c2nc(CN(C)Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc3NC=O)c(C)o2)c1
• InChI: InChI=1S/C29H27F3N4O3/c1-17-5-4-6-20(9-17)29-35-27(18(2)39-29)15-36(3)14-21-8-7-19(10-26(21)34-16-37)28(38)33-13-23-24(31)11-22(30)12-25(23)32/h4-12,16H,13-15H2,1-3H3,(H,33,38)(H,34,37)
• InChIKey: GWPXRDHEMWQJBJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

The IUPAC name of 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide (CID 166997275) is 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

What is the SMILES notation for 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

The canonical SMILES for 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide is Cc1cccc(-c2nc(CN(C)Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc3NC=O)c(C)o2)c1.

What is the InChIKey of 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

The InChIKey is GWPXRDHEMWQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-17-5-4-6-20(9-17)29-35-27(18(2)39-29)15-36(3)14-21-8-7-19(10-26(21)34-16-37)28(38)33-13-23-24(31)11-22(30)12-25(23)32/h4-12,16H,13-15H2,1-3H3,(H,33,38)(H,34,37).

What are the key properties of 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide has a molecular weight of 536.55 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide is sourced from PubChem (CID 166997275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).