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

C46H45F4N9O3 — CID 137411316

IUPAC4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6nccn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C46H45F4N9O3/c1-3-42(32(2)62-29-33-7-5-4-6-8-33)59-44(60)57(31-54-59)39-17-15-38(16-18-39)56-25-23-55(24-26-56)37-13-9-34(10-14-37)35-11-20-43(51-28-35)46(49,50)45(61,30-58-52-21-22-53-58)40-19-12-36(47)27-41(40)48/h4-22,27-28,31-32,42,61H,3,23-26,29-30H2,1-2H3/t32-,42-,45?/m0/s1
InChIKeyDMHWQSRQEWCQPL-ORSXTKESSA-N
MW847.92 g/mol
LogP7.53
Rot. Bonds15

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

4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 137411316) has the molecular formula C46H45F4N9O3 and a molecular weight of 847.92 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID137411316
Molecular FormulaC46H45F4N9O3
Molecular Weight847.92 g/mol
Exact Mass847.36
IUPAC Name4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6nccn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C46H45F4N9O3/c1-3-42(32(2)62-29-33-7-5-4-6-8-33)59-44(60)57(31-54-59)39-17-15-38(16-18-39)56-25-23-55(24-26-56)37-13-9-34(10-14-37)35-11-20-43(51-28-35)46(49,50)45(61,30-58-52-21-22-53-58)40-19-12-36(47)27-41(40)48/h4-22,27-28,31-32,42,61H,3,23-26,29-30H2,1-2H3/t32-,42-,45?/m0/s1
InChIKeyDMHWQSRQEWCQPL-ORSXTKESSA-N
XLogP7.53
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.92
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-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-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (CID 137411316) is 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-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-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-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-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6nccn6)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-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is DMHWQSRQEWCQPL-ORSXTKESSA-N. The full InChI is InChI=1S/C46H45F4N9O3/c1-3-42(32(2)62-29-33-7-5-4-6-8-33)59-44(60)57(31-54-59)39-17-15-38(16-18-39)56-25-23-55(24-26-56)37-13-9-34(10-14-37)35-11-20-43(51-28-35)46(49,50)45(61,30-58-52-21-22-53-58)40-19-12-36(47)27-41(40)48/h4-22,27-28,31-32,42,61H,3,23-26,29-30H2,1-2H3/t32-,42-,45?/m0/s1.
What are the key properties of 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 847.92 g/mol, XLogP of 7.53, 15 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-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 137411316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).