4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one

C39H40F4N10O3 — CID 137407287

About 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one

4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one (PubChem CID 137407287) has the molecular formula C39H40F4N10O3 and a molecular weight of 772.81 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one
• PubChem CID: 137407287
• Molecular Formula: C39H40F4N10O3
• Molecular Weight: 772.81 g/mol
• Exact Mass: 772.32
• IUPAC Name: 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one
• SMILES: CC(C)C(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C39H40F4N10O3/c1-25(2)36(26(3)54)53-37(55)52(24-46-53)32-12-10-31(11-13-32)50-18-16-49(17-19-50)30-8-4-27(5-9-30)28-6-15-35(44-21-28)39(42,43)38(56,22-51-23-45-47-48-51)33-14-7-29(40)20-34(33)41/h4-15,20-21,23-26,36,54,56H,16-19,22H2,1-3H3/t26?,36?,38-/m0/s1
• InChIKey: XUKXVXDLHCHJHG-VSYSBPONSA-N
• XLogP: 4.95
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.81
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one (CID 137407287) is 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one is CC(C)C(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one?

The InChIKey is XUKXVXDLHCHJHG-VSYSBPONSA-N. The full InChI is InChI=1S/C39H40F4N10O3/c1-25(2)36(26(3)54)53-37(55)52(24-46-53)32-12-10-31(11-13-32)50-18-16-49(17-19-50)30-8-4-27(5-9-30)28-6-15-35(44-21-28)39(42,43)38(56,22-51-23-45-47-48-51)33-14-7-29(40)20-34(33)41/h4-15,20-21,23-26,36,54,56H,16-19,22H2,1-3H3/t26?,36?,38-/m0/s1.

What are the key properties of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one?

4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one has a molecular weight of 772.81 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 137407287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).