2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C31H29F5N8O2 — CID 10122185

About 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 10122185) has the molecular formula C31H29F5N8O2 and a molecular weight of 640.62 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 10122185
• Molecular Formula: C31H29F5N8O2
• Molecular Weight: 640.62 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CC(n1ncn(-c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C31H29F5N8O2/c1-21(30(46,17-42-19-37-18-38-42)27-11-4-23(32)16-28(27)33)44-29(45)43(20-39-44)26-9-7-25(8-10-26)41-14-12-40(13-15-41)24-5-2-22(3-6-24)31(34,35)36/h2-11,16,18-21,46H,12-15,17H2,1H3
• InChIKey: HFIBRLNLMCTBHF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 10122185) is 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC(n1ncn(-c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is HFIBRLNLMCTBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N8O2/c1-21(30(46,17-42-19-37-18-38-42)27-11-4-23(32)16-28(27)33)44-29(45)43(20-39-44)26-9-7-25(8-10-26)41-14-12-40(13-15-41)24-5-2-22(3-6-24)31(34,35)36/h2-11,16,18-21,46H,12-15,17H2,1H3.

What are the key properties of 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 640.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10122185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).