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

C45H45F3N10O3 — CID 146221600

IUPAC4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one
SMILESCCC(C(C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C45H45F3N10O3/c1-3-41(32(2)61-28-33-7-5-4-6-8-33)58-43(59)57(31-51-58)40-20-18-39(19-21-40)55-25-23-54(24-26-55)38-16-9-34(10-17-38)35-11-22-42(49-27-35)45(47,48)44(60,29-56-30-50-52-53-56)36-12-14-37(46)15-13-36/h4-22,27,30-32,41,60H,3,23-26,28-29H2,1-2H3
InChIKeyISTCGEWMDLYZLR-UHFFFAOYSA-N
MW830.92 g/mol
LogP6.78
Rot. Bonds15

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

4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one (PubChem CID 146221600) has the molecular formula C45H45F3N10O3 and a molecular weight of 830.92 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one
PubChem CID146221600
Molecular FormulaC45H45F3N10O3
Molecular Weight830.92 g/mol
Exact Mass830.36
IUPAC Name4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one
SMILESCCC(C(C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C45H45F3N10O3/c1-3-41(32(2)61-28-33-7-5-4-6-8-33)58-43(59)57(31-51-58)40-20-18-39(19-21-40)55-25-23-54(24-26-55)38-16-9-34(10-17-38)35-11-22-42(49-27-35)45(47,48)44(60,29-56-30-50-52-53-56)36-12-14-37(46)15-13-36/h4-22,27,30-32,41,60H,3,23-26,28-29H2,1-2H3
InChIKeyISTCGEWMDLYZLR-UHFFFAOYSA-N
XLogP6.78
TPSA132.25 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one (CID 146221600) is 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one is CCC(C(C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one?
The InChIKey is ISTCGEWMDLYZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N10O3/c1-3-41(32(2)61-28-33-7-5-4-6-8-33)58-43(59)57(31-51-58)40-20-18-39(19-21-40)55-25-23-54(24-26-55)38-16-9-34(10-17-38)35-11-22-42(49-27-35)45(47,48)44(60,29-56-30-50-52-53-56)36-12-14-37(46)15-13-36/h4-22,27,30-32,41,60H,3,23-26,28-29H2,1-2H3.
What are the key properties of 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one?
4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one has a molecular weight of 830.92 g/mol, XLogP of 6.78, 15 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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 146221600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).