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

C28H28BrClN2O4 — CID 23891338

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891338) has the molecular formula C28H28BrClN2O4 and a molecular weight of 571.90 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891338
• Molecular Formula: C28H28BrClN2O4
• Molecular Weight: 571.90 g/mol
• Exact Mass: 570.09
• IUPAC Name: (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H28BrClN2O4/c1-19-28(17-22-5-2-3-6-25(22)29,27(34)31-18-20-7-11-23(30)12-8-20)32-26(36-19)21-9-13-24(14-10-21)35-16-4-15-33/h2-3,5-14,19,33H,4,15-18H2,1H3,(H,31,34)/t19-,28-/m1/s1
• InChIKey: BKSTULNMEZEVML-WHLCRQNOSA-N
• XLogP: 5.33
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.90
LogP ≤ 5	5.33
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-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23891338) is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCc1ccc(Cl)cc1.

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

The InChIKey is BKSTULNMEZEVML-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H28BrClN2O4/c1-19-28(17-22-5-2-3-6-25(22)29,27(34)31-18-20-7-11-23(30)12-8-20)32-26(36-19)21-9-13-24(14-10-21)35-16-4-15-33/h2-3,5-14,19,33H,4,15-18H2,1H3,(H,31,34)/t19-,28-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 571.90 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).