tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C26H26BrF3N4O3 — CID 163393552

About tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 163393552) has the molecular formula C26H26BrF3N4O3 and a molecular weight of 579.42 g/mol. Its IUPAC name is tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 163393552
• Molecular Formula: C26H26BrF3N4O3
• Molecular Weight: 579.42 g/mol
• Exact Mass: 578.11
• IUPAC Name: tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: Cn1cnc(-c2ccc(C3CC(Br)=NO3)cc2N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H26BrF3N4O3/c1-25(2,3)36-24(35)34(13-16-5-8-18(9-6-16)26(28,29)30)21-11-17(22-12-23(27)32-37-22)7-10-19(21)20-14-33(4)15-31-20/h5-11,14-15,22H,12-13H2,1-4H3
• InChIKey: KZZLAJHVDYEOSX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 68.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.42
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 163393552) is tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is Cn1cnc(-c2ccc(C3CC(Br)=NO3)cc2N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is KZZLAJHVDYEOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF3N4O3/c1-25(2,3)36-24(35)34(13-16-5-8-18(9-6-16)26(28,29)30)21-11-17(22-12-23(27)32-37-22)7-10-19(21)20-14-33(4)15-31-20/h5-11,14-15,22H,12-13H2,1-4H3.

What are the key properties of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 579.42 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 163393552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).