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

C27H25BrF2N2O4 — CID 23947831

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

(4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947831) has the molecular formula C27H25BrF2N2O4 and a molecular weight of 559.41 g/mol. Its IUPAC name is (4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947831
• Molecular Formula: C27H25BrF2N2O4
• Molecular Weight: 559.41 g/mol
• Exact Mass: 558.10
• IUPAC Name: (4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cc(F)cc(F)c1)[C@@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C27H25BrF2N2O4/c28-24-5-2-1-4-20(24)15-27(26(34)31-16-18-12-21(29)14-22(30)13-18)17-36-25(32-27)19-6-8-23(9-7-19)35-11-3-10-33/h1-2,4-9,12-14,33H,3,10-11,15-17H2,(H,31,34)/t27-/m1/s1
• InChIKey: WSOKJKSZPPENQU-HHHXNRCGSA-N
• XLogP: 4.56
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	4.56
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]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23947831) is (4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cc(F)cc(F)c1)[C@@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is WSOKJKSZPPENQU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25BrF2N2O4/c28-24-5-2-1-4-20(24)15-27(26(34)31-16-18-12-21(29)14-22(30)13-18)17-36-25(32-27)19-6-8-23(9-7-19)35-11-3-10-33/h1-2,4-9,12-14,33H,3,10-11,15-17H2,(H,31,34)/t27-/m1/s1.

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

(4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 559.41 g/mol, XLogP of 4.56, 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]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).