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

C36H34F3N5O7S — CID 23864323

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864323) has the molecular formula C36H34F3N5O7S and a molecular weight of 737.76 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864323
• Molecular Formula: C36H34F3N5O7S
• Molecular Weight: 737.76 g/mol
• Exact Mass: 737.21
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C36H34F3N5O7S/c37-36(38,39)51-29-15-11-25(12-16-29)23-41-34(46)35(19-22-52(47,48)30-8-2-1-3-9-30)32(31-10-5-4-7-27(31)24-42-44-40)50-33(43-35)26-13-17-28(18-14-26)49-21-6-20-45/h1-5,7-18,32,45H,6,19-24H2,(H,41,46)/t32-,35-/m1/s1
• InChIKey: PUAOWHWVUDNBPF-FHPVIJFVSA-N
• XLogP: 6.59
• TPSA: 172.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.76
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23864323) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is PUAOWHWVUDNBPF-FHPVIJFVSA-N. The full InChI is InChI=1S/C36H34F3N5O7S/c37-36(38,39)51-29-15-11-25(12-16-29)23-41-34(46)35(19-22-52(47,48)30-8-2-1-3-9-30)32(31-10-5-4-7-27(31)24-42-44-40)50-33(43-35)26-13-17-28(18-14-26)49-21-6-20-45/h1-5,7-18,32,45H,6,19-24H2,(H,41,46)/t32-,35-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 737.76 g/mol, XLogP of 6.59, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).