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

C41H37F2N5O4 — CID 23806633

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806633) has the molecular formula C41H37F2N5O4 and a molecular weight of 701.77 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806633
• Molecular Formula: C41H37F2N5O4
• Molecular Weight: 701.77 g/mol
• Exact Mass: 701.28
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C41H37F2N5O4/c42-35-23-28(24-36(43)25-35)19-20-45-40(50)41(26-33-9-4-5-10-34(33)27-46-48-44)38(31-13-11-30(12-14-31)29-7-2-1-3-8-29)52-39(47-41)32-15-17-37(18-16-32)51-22-6-21-49/h1-5,7-18,23-25,38,49H,6,19-22,26-27H2,(H,45,50)/t38-,41-/m1/s1
• InChIKey: GTUCFGMYSPNKSW-XQUWYEIYSA-N
• XLogP: 8.06
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.77
LogP ≤ 5	8.06
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-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23806633) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is GTUCFGMYSPNKSW-XQUWYEIYSA-N. The full InChI is InChI=1S/C41H37F2N5O4/c42-35-23-28(24-36(43)25-35)19-20-45-40(50)41(26-33-9-4-5-10-34(33)27-46-48-44)38(31-13-11-30(12-14-31)29-7-2-1-3-8-29)52-39(47-41)32-15-17-37(18-16-32)51-22-6-21-49/h1-5,7-18,23-25,38,49H,6,19-22,26-27H2,(H,45,50)/t38-,41-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 701.77 g/mol, XLogP of 8.06, 15 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-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).