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

C41H37F3N2O7S — CID 23948126

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23948126) has the molecular formula C41H37F3N2O7S and a molecular weight of 758.82 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23948126
• Molecular Formula: C41H37F3N2O7S
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.23
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccc(OC(F)(F)F)cc1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C41H37F3N2O7S/c42-41(43,44)53-35-20-12-29(13-21-35)28-45-39(48)40(24-27-54(49,50)36-10-5-2-6-11-36)37(32-16-14-31(15-17-32)30-8-3-1-4-9-30)52-38(46-40)33-18-22-34(23-19-33)51-26-7-25-47/h1-6,8-23,37,47H,7,24-28H2,(H,45,48)/t37-,40-/m1/s1
• InChIKey: YXDIYERWOXQOKK-PILPWRDFSA-N
• XLogP: 7.45
• TPSA: 123.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23948126) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is YXDIYERWOXQOKK-PILPWRDFSA-N. The full InChI is InChI=1S/C41H37F3N2O7S/c42-41(43,44)53-35-20-12-29(13-21-35)28-45-39(48)40(24-27-54(49,50)36-10-5-2-6-11-36)37(32-16-14-31(15-17-32)30-8-3-1-4-9-30)52-38(46-40)33-18-22-34(23-19-33)51-26-7-25-47/h1-6,8-23,37,47H,7,24-28H2,(H,45,48)/t37-,40-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 758.82 g/mol, XLogP of 7.45, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23948126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).