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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one

C37H37F4N11O2 — CID 137407248

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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one (PubChem CID 137407248) has the molecular formula C37H37F4N11O2 and a molecular weight of 743.77 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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one
• PubChem CID: 137407248
• Molecular Formula: C37H37F4N11O2
• Molecular Weight: 743.77 g/mol
• Exact Mass: 743.31
• 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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one
• SMILES: CN(C)CCn1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C37H37F4N11O2/c1-47(2)15-20-52-35(53)51(25-44-52)31-11-9-30(10-12-31)49-18-16-48(17-19-49)29-7-3-26(4-8-29)27-5-14-34(42-22-27)37(40,41)36(54,23-50-24-43-45-46-50)32-13-6-28(38)21-33(32)39/h3-14,21-22,24-25,54H,15-20,23H2,1-2H3
• InChIKey: CTMOSUMSCKNJEM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 126.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.77
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
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-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one (CID 137407248) 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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one is CN(C)CCn1ncn(-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one?

The InChIKey is CTMOSUMSCKNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N11O2/c1-47(2)15-20-52-35(53)51(25-44-52)31-11-9-30(10-12-31)49-18-16-48(17-19-49)29-7-3-26(4-8-29)27-5-14-34(42-22-27)37(40,41)36(54,23-50-24-43-45-46-50)32-13-6-28(38)21-33(32)39/h3-14,21-22,24-25,54H,15-20,23H2,1-2H3.

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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one has a molecular weight of 743.77 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 13 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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 137407248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).