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

C34H30F4N10O2 — CID 137407122

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

4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 137407122) has the molecular formula C34H30F4N10O2 and a molecular weight of 686.67 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
• PubChem CID: 137407122
• Molecular Formula: C34H30F4N10O2
• Molecular Weight: 686.67 g/mol
• Exact Mass: 686.25
• IUPAC Name: 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
• SMILES: Cn1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C34H30F4N10O2/c1-44-32(49)48(22-41-44)28-10-8-27(9-11-28)46-16-14-45(15-17-46)26-6-2-23(3-7-26)24-4-13-31(39-19-24)34(37,38)33(50,20-47-21-40-42-43-47)29-12-5-25(35)18-30(29)36/h2-13,18-19,21-22,50H,14-17,20H2,1H3
• InChIKey: LUCASPHHSQXMHG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 123.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	3.90
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'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one (CID 137407122) is 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one is Cn1ncn(-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-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?

The InChIKey is LUCASPHHSQXMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N10O2/c1-44-32(49)48(22-41-44)28-10-8-27(9-11-28)46-16-14-45(15-17-46)26-6-2-23(3-7-26)24-4-13-31(39-19-24)34(37,38)33(50,20-47-21-40-42-43-47)29-12-5-25(35)18-30(29)36/h2-13,18-19,21-22,50H,14-17,20H2,1H3.

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

4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 686.67 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 137407122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).