5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

C28H21F4N3O6 — CID 45274081

About 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 45274081) has the molecular formula C28H21F4N3O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 45274081
• Molecular Formula: C28H21F4N3O6
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.14
• IUPAC Name: 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1cc(CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c2ccc3c(c2)OCO3)on1
• InChI: InChI=1S/C28H21F4N3O6/c29-20-6-1-17(2-7-20)13-33-26(36)23-12-22(41-34-23)15-35(14-18-3-8-21(9-4-18)40-28(30,31)32)27(37)19-5-10-24-25(11-19)39-16-38-24/h1-12H,13-16H2,(H,33,36)
• InChIKey: CKEZRIUTJSEXER-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (CID 45274081) is 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c2ccc3c(c2)OCO3)on1.

What is the InChIKey of 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is CKEZRIUTJSEXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N3O6/c29-20-6-1-17(2-7-20)13-33-26(36)23-12-22(41-34-23)15-35(14-18-3-8-21(9-4-18)40-28(30,31)32)27(37)19-5-10-24-25(11-19)39-16-38-24/h1-12H,13-16H2,(H,33,36).

What are the key properties of 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?

5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 571.48 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 45274081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).