(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

C28H26BrF3N2O4 — CID 23835187

About (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835187) has the molecular formula C28H26BrF3N2O4 and a molecular weight of 591.42 g/mol. Its IUPAC name is (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835187
• Molecular Formula: C28H26BrF3N2O4
• Molecular Weight: 591.42 g/mol
• Exact Mass: 590.10
• IUPAC Name: (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccccc1C(F)(F)F)[C@@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H26BrF3N2O4/c29-24-9-4-2-6-20(24)16-27(26(36)33-17-21-7-1-3-8-23(21)28(30,31)32)18-38-25(34-27)19-10-12-22(13-11-19)37-15-5-14-35/h1-4,6-13,35H,5,14-18H2,(H,33,36)/t27-/m1/s1
• InChIKey: SWGIMDASYGWDKN-HHHXNRCGSA-N
• XLogP: 5.30
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23835187) is (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1C(F)(F)F)[C@@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1.

What is the InChIKey of (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is SWGIMDASYGWDKN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26BrF3N2O4/c29-24-9-4-2-6-20(24)16-27(26(36)33-17-21-7-1-3-8-23(21)28(30,31)32)18-38-25(34-27)19-10-12-22(13-11-19)37-15-5-14-35/h1-4,6-13,35H,5,14-18H2,(H,33,36)/t27-/m1/s1.

What are the key properties of (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 591.42 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).