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

C27H26BrFN2O4 — CID 23777391

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

(4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777391) has the molecular formula C27H26BrFN2O4 and a molecular weight of 541.42 g/mol. Its IUPAC name is (4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777391
• Molecular Formula: C27H26BrFN2O4
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.11
• IUPAC Name: (4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccccc1F)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C27H26BrFN2O4/c28-22-10-6-19(7-11-22)16-27(26(33)30-17-21-4-1-2-5-24(21)29)18-35-25(31-27)20-8-12-23(13-9-20)34-15-3-14-32/h1-2,4-13,32H,3,14-18H2,(H,30,33)/t27-/m1/s1
• InChIKey: FAXUZBCIDQOYIX-HHHXNRCGSA-N
• XLogP: 4.42
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	4.42
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-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23777391) is (4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1F)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is FAXUZBCIDQOYIX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26BrFN2O4/c28-22-10-6-19(7-11-22)16-27(26(33)30-17-21-4-1-2-5-24(21)29)18-35-25(31-27)20-8-12-23(13-9-20)34-15-3-14-32/h1-2,4-13,32H,3,14-18H2,(H,30,33)/t27-/m1/s1.

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

(4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 541.42 g/mol, XLogP of 4.42, 10 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-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).