2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C37H42F2N8O4 — CID 118797183

About 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 118797183) has the molecular formula C37H42F2N8O4 and a molecular weight of 704.82 g/mol. Its IUPAC name is 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 118797183
• Molecular Formula: C37H42F2N8O4
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.35
• IUPAC Name: 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: [2H]c1c([2H])c(-n2cnn(C(CC)C(C)O)c2=O)c([2H])c([2H])c1N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(F)cc4F)C3)cc2)CC1
• InChI: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/i5D,6D,7D,8D
• InChIKey: RAGOYPUPXAKGKH-KDWZCNHSSA-N
• XLogP: 4.57
• TPSA: 115.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 118797183) is 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is [2H]c1c([2H])c(-n2cnn(C(CC)C(C)O)c2=O)c([2H])c([2H])c1N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(F)cc4F)C3)cc2)CC1.

What is the InChIKey of 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is RAGOYPUPXAKGKH-KDWZCNHSSA-N. The full InChI is InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/i5D,6D,7D,8D.

What are the key properties of 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 704.82 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxypentan-3-yl)-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 118797183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).