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

C34H30BrF3N2O4 — CID 23777447

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777447) has the molecular formula C34H30BrF3N2O4 and a molecular weight of 667.52 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777447
• Molecular Formula: C34H30BrF3N2O4
• Molecular Weight: 667.52 g/mol
• Exact Mass: 666.13
• IUPAC Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-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(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C34H30BrF3N2O4/c35-27-15-11-24(12-16-27)30-33(21-23-7-2-1-3-8-23,32(42)39-22-26-9-4-5-10-29(26)34(36,37)38)40-31(44-30)25-13-17-28(18-14-25)43-20-6-19-41/h1-5,7-18,30,41H,6,19-22H2,(H,39,42)/t30-,33-/m1/s1
• InChIKey: IGSIPVHGZUEGFM-LXANVCGNSA-N
• XLogP: 7.05
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.52
LogP ≤ 5	7.05
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,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23777447) is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-5-(4-bromophenyl)-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(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is IGSIPVHGZUEGFM-LXANVCGNSA-N. The full InChI is InChI=1S/C34H30BrF3N2O4/c35-27-15-11-24(12-16-27)30-33(21-23-7-2-1-3-8-23,32(42)39-22-26-9-4-5-10-29(26)34(36,37)38)40-31(44-30)25-13-17-28(18-14-25)43-20-6-19-41/h1-5,7-18,30,41H,6,19-22H2,(H,39,42)/t30-,33-/m1/s1.

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 667.52 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).