(4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C29H27F2N5O4 — CID 23778318

About (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778318) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778318
• Molecular Formula: C29H27F2N5O4
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@@]1(C(=O)NCc2c(F)cccc2F)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C29H27F2N5O4/c1-2-15-29(28(38)33-18-22-23(30)8-5-9-24(22)31)26(21-7-3-4-10-25(21)35-36-32)40-27(34-29)19-11-13-20(14-12-19)39-17-6-16-37/h2-5,7-14,26,37H,1,6,15-18H2,(H,33,38)/t26-,29-/m1/s1
• InChIKey: MIUPONMQSKDBOG-GGXMVOPNSA-N
• XLogP: 5.82
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.82
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23778318) is (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCc2c(F)cccc2F)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

What is the InChIKey of (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is MIUPONMQSKDBOG-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-2-15-29(28(38)33-18-22-23(30)8-5-9-24(22)31)26(21-7-3-4-10-25(21)35-36-32)40-27(34-29)19-11-13-20(14-12-19)39-17-6-16-37/h2-5,7-14,26,37H,1,6,15-18H2,(H,33,38)/t26-,29-/m1/s1.

What are the key properties of (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).