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

C28H28BrFN2O4 — CID 23835193

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

(4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835193) has the molecular formula C28H28BrFN2O4 and a molecular weight of 555.44 g/mol. Its IUPAC name is (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835193
• Molecular Formula: C28H28BrFN2O4
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.12
• IUPAC Name: (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCc1ccc(F)cc1)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H28BrFN2O4/c29-23-8-2-21(3-9-23)18-28(27(34)31-15-14-20-4-10-24(30)11-5-20)19-36-26(32-28)22-6-12-25(13-7-22)35-17-1-16-33/h2-13,33H,1,14-19H2,(H,31,34)/t28-/m1/s1
• InChIKey: VTTVYTFDEBNPBB-MUUNZHRXSA-N
• XLogP: 4.47
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	4.47
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-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835193) is (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCCc1ccc(F)cc1)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is VTTVYTFDEBNPBB-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28BrFN2O4/c29-23-8-2-21(3-9-23)18-28(27(34)31-15-14-20-4-10-24(30)11-5-20)19-36-26(32-28)22-6-12-25(13-7-22)35-17-1-16-33/h2-13,33H,1,14-19H2,(H,31,34)/t28-/m1/s1.

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

(4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).