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

C40H42F3N9O3 — CID 130176783

About 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-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-(3-methyl-1,2,4-triazol-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 130176783) has the molecular formula C40H42F3N9O3 and a molecular weight of 753.83 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-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-(3-methyl-1,2,4-triazol-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: 130176783
• Molecular Formula: C40H42F3N9O3
• Molecular Weight: 753.83 g/mol
• Exact Mass: 753.34
• IUPAC Name: 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-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)(Cn6cnc(C)n6)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C40H42F3N9O3/c1-4-36(27(2)53)52-38(54)51(26-46-52)35-15-13-34(14-16-35)49-20-18-48(19-21-49)33-11-8-29(9-12-33)30-10-17-37(44-23-30)40(42,43)39(55,24-50-25-45-28(3)47-50)31-6-5-7-32(41)22-31/h5-17,22-23,25-27,36,53,55H,4,18-21,24H2,1-3H3/t27-,36-,39?/m0/s1
• InChIKey: PMDHJIUYWSYDHI-KDUTXSHWSA-N
• XLogP: 5.47
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.83
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
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-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-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-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176783) is 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-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-(3-methyl-1,2,4-triazol-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-(3-methyl-1,2,4-triazol-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)(Cn6cnc(C)n6)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-(3-methyl-1,2,4-triazol-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 PMDHJIUYWSYDHI-KDUTXSHWSA-N. The full InChI is InChI=1S/C40H42F3N9O3/c1-4-36(27(2)53)52-38(54)51(26-46-52)35-15-13-34(14-16-35)49-20-18-48(19-21-49)33-11-8-29(9-12-33)30-10-17-37(44-23-30)40(42,43)39(55,24-50-25-45-28(3)47-50)31-6-5-7-32(41)22-31/h5-17,22-23,25-27,36,53,55H,4,18-21,24H2,1-3H3/t27-,36-,39?/m0/s1.

What are the key properties of 4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-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-(3-methyl-1,2,4-triazol-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 753.83 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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-(3-methyl-1,2,4-triazol-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 130176783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).