3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate

C38H40F3N10O6P — CID 130176774

About 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate

3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate (PubChem CID 130176774) has the molecular formula C38H40F3N10O6P and a molecular weight of 820.77 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate
• PubChem CID: 130176774
• Molecular Formula: C38H40F3N10O6P
• Molecular Weight: 820.77 g/mol
• Exact Mass: 820.28
• IUPAC Name: 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate
• SMILES: CCC(C(C)OP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C38H40F3N10O6P/c1-3-34(26(2)57-58(54,55)56)51-36(52)50(25-44-51)31-15-13-30(14-16-31)48-20-18-47(19-21-48)29-11-8-27(9-12-29)28-10-17-35(42-22-28)38(40,41)37(53,23-49-24-43-45-46-49)32-6-4-5-7-33(32)39/h4-17,22,24-26,34,53H,3,18-21,23H2,1-2H3,(H2,54,55,56)
• InChIKey: MQSLALNNSQXWLP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 189.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate?

The IUPAC name of 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate (CID 130176774) is 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate.

What is the SMILES notation for 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate?

The canonical SMILES for 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate is CCC(C(C)OP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate?

The InChIKey is MQSLALNNSQXWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N10O6P/c1-3-34(26(2)57-58(54,55)56)51-36(52)50(25-44-51)31-15-13-30(14-16-31)48-20-18-47(19-21-48)29-11-8-27(9-12-29)28-10-17-35(42-22-28)38(40,41)37(53,23-49-24-43-45-46-49)32-6-4-5-7-33(32)39/h4-17,22,24-26,34,53H,3,18-21,23H2,1-2H3,(H2,54,55,56).

What are the key properties of 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate?

3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate has a molecular weight of 820.77 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl dihydrogen phosphate is sourced from PubChem (CID 130176774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).