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

C35H33F2N5O4 — CID 23891390

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891390) has the molecular formula C35H33F2N5O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891390
• Molecular Formula: C35H33F2N5O4
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1)C(=O)NCCc1cc(F)cc(F)c1
• InChI: InChI=1S/C35H33F2N5O4/c36-28-19-25(20-29(37)21-28)15-16-39-34(44)35(22-24-7-2-1-3-8-24)32(31-10-5-4-9-27(31)23-40-42-38)46-33(41-35)26-11-13-30(14-12-26)45-18-6-17-43/h1-5,7-14,19-21,32,43H,6,15-18,22-23H2,(H,39,44)/t32-,35-/m1/s1
• InChIKey: MQTLPCSJVRPKFV-FHPVIJFVSA-N
• XLogP: 6.39
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.39
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)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23891390) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1)C(=O)NCCc1cc(F)cc(F)c1.

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

The InChIKey is MQTLPCSJVRPKFV-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H33F2N5O4/c36-28-19-25(20-29(37)21-28)15-16-39-34(44)35(22-24-7-2-1-3-8-24)32(31-10-5-4-9-27(31)23-40-42-38)46-33(41-35)26-11-13-30(14-12-26)45-18-6-17-43/h1-5,7-14,19-21,32,43H,6,15-18,22-23H2,(H,39,44)/t32-,35-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 625.68 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).