3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C27H24FN5O2 — CID 42632764

About 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 42632764) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• PubChem CID: 42632764
• Molecular Formula: C27H24FN5O2
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.19
• IUPAC Name: 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ncn[nH]3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1
• InChI: InChI=1S/C27H24FN5O2/c1-16-8-9-22(23(28)10-16)19-11-20(24-14-25(35-33-24)18-6-4-3-5-7-18)13-21(12-19)27(34)31-17(2)26-29-15-30-32-26/h3-13,15,17,25H,14H2,1-2H3,(H,31,34)(H,29,30,32)/t17-,25?/m1/s1
• InChIKey: PCGXJWBKXNMSNX-SMFUYQKNSA-N
• XLogP: 5.28
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?

The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 42632764) is 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?

The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ncn[nH]3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1.

What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?

The InChIKey is PCGXJWBKXNMSNX-SMFUYQKNSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-16-8-9-22(23(28)10-16)19-11-20(24-14-25(35-33-24)18-6-4-3-5-7-18)13-21(12-19)27(34)31-17(2)26-29-15-30-32-26/h3-13,15,17,25H,14H2,1-2H3,(H,31,34)(H,29,30,32)/t17-,25?/m1/s1.

What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?

3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 469.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 42632764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).