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

C35H32BrF3N2O5 — CID 23864385

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864385) has the molecular formula C35H32BrF3N2O5 and a molecular weight of 697.55 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864385
• Molecular Formula: C35H32BrF3N2O5
• Molecular Weight: 697.55 g/mol
• Exact Mass: 696.14
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccc(Br)cc2)C(=O)NCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C35H32BrF3N2O5/c1-44-30-8-3-6-26(20-30)31-34(21-23-9-13-28(36)14-10-23,33(43)40-22-24-5-2-7-27(19-24)35(37,38)39)41-32(46-31)25-11-15-29(16-12-25)45-18-4-17-42/h2-3,5-16,19-20,31,42H,4,17-18,21-22H2,1H3,(H,40,43)/t31-,34-/m1/s1
• InChIKey: INTDRQOHQJJEFG-QIKUIUABSA-N
• XLogP: 7.05
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.55
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23864385) is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccc(Br)cc2)C(=O)NCc2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is INTDRQOHQJJEFG-QIKUIUABSA-N. The full InChI is InChI=1S/C35H32BrF3N2O5/c1-44-30-8-3-6-26(20-30)31-34(21-23-9-13-28(36)14-10-23,33(43)40-22-24-5-2-7-27(19-24)35(37,38)39)41-32(46-31)25-11-15-29(16-12-25)45-18-4-17-42/h2-3,5-16,19-20,31,42H,4,17-18,21-22H2,1H3,(H,40,43)/t31-,34-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 697.55 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).