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

C36H31F6N5O4 — CID 23919370

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919370) has the molecular formula C36H31F6N5O4 and a molecular weight of 711.66 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919370
• Molecular Formula: C36H31F6N5O4
• Molecular Weight: 711.66 g/mol
• Exact Mass: 711.23
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
• InChI: InChI=1S/C36H31F6N5O4/c37-35(38,39)28-17-23(18-29(19-28)36(40,41)42)21-44-33(49)34(20-26-9-4-5-10-27(26)22-45-47-43)31(24-7-2-1-3-8-24)51-32(46-34)25-11-13-30(14-12-25)50-16-6-15-48/h1-5,7-14,17-19,31,48H,6,15-16,20-22H2,(H,44,49)/t31-,34-/m1/s1
• InChIKey: OHAUQJLEGCNDOH-QIKUIUABSA-N
• XLogP: 8.11
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23919370) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

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

The InChIKey is OHAUQJLEGCNDOH-QIKUIUABSA-N. The full InChI is InChI=1S/C36H31F6N5O4/c37-35(38,39)28-17-23(18-29(19-28)36(40,41)42)21-44-33(49)34(20-26-9-4-5-10-27(26)22-45-47-43)31(24-7-2-1-3-8-24)51-32(46-34)25-11-13-30(14-12-25)50-16-6-15-48/h1-5,7-14,17-19,31,48H,6,15-16,20-22H2,(H,44,49)/t31-,34-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 711.66 g/mol, XLogP of 8.11, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).