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

C38H39F3N10O3 — CID 130176782

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

4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130176782) has the molecular formula C38H39F3N10O3 and a molecular weight of 740.79 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 130176782
• Molecular Formula: C38H39F3N10O3
• Molecular Weight: 740.79 g/mol
• Exact Mass: 740.32
• IUPAC Name: 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C38H39F3N10O3/c1-3-34(26(2)52)51-36(53)50(25-44-51)33-14-12-32(13-15-33)48-19-17-47(18-20-48)31-10-7-27(8-11-31)28-9-16-35(42-22-28)38(40,41)37(54,23-49-24-43-45-46-49)29-5-4-6-30(39)21-29/h4-16,21-22,24-26,34,52,54H,3,17-20,23H2,1-2H3/t26-,34-,37?/m0/s1
• InChIKey: QPPQEWCCMCAVNQ-UYFNCFDGSA-N
• XLogP: 4.56
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.79
LogP ≤ 5	4.56
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-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176782) is 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O.

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

The InChIKey is QPPQEWCCMCAVNQ-UYFNCFDGSA-N. The full InChI is InChI=1S/C38H39F3N10O3/c1-3-34(26(2)52)51-36(53)50(25-44-51)33-14-12-32(13-15-33)48-19-17-47(18-20-48)31-10-7-27(8-11-31)28-9-16-35(42-22-28)38(40,41)37(54,23-49-24-43-45-46-49)29-5-4-6-30(39)21-29/h4-16,21-22,24-26,34,52,54H,3,17-20,23H2,1-2H3/t26-,34-,37?/m0/s1.

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

4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 740.79 g/mol, XLogP of 4.56, 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-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130176782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).