5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one

C22H16ClF6N5O3 — CID 53378623

About 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 53378623) has the molecular formula C22H16ClF6N5O3 and a molecular weight of 547.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 53378623
• Molecular Formula: C22H16ClF6N5O3
• Molecular Weight: 547.84 g/mol
• Exact Mass: 547.08
• IUPAC Name: 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
• InChI: InChI=1S/C22H16ClF6N5O3/c23-15-6-4-13(5-7-15)19-31-34(20(36)33(19)10-16(35)22(27,28)29)11-18-30-17(32-37-18)9-12-2-1-3-14(8-12)21(24,25)26/h1-8,16,35H,9-11H2/t16-/m0/s1
• InChIKey: ALAUDUKEAMQCIX-INIZCTEOSA-N
• XLogP: 4.33
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.84
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one (CID 53378623) is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?

The InChIKey is ALAUDUKEAMQCIX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16ClF6N5O3/c23-15-6-4-13(5-7-15)19-31-34(20(36)33(19)10-16(35)22(27,28)29)11-18-30-17(32-37-18)9-12-2-1-3-14(8-12)21(24,25)26/h1-8,16,35H,9-11H2/t16-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 547.84 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 53378623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).