6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one

C25H23F4N5O3 — CID 137179208

IUPAC6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-n2nn[nH]c2=O)cc1
InChIInChI=1S/C25H23F4N5O3/c1-15-5-7-16(8-6-15)19-14-21(30-23(35)22(19)34-24(36)31-32-33-34)18-10-9-17(13-20(18)26)37-12-4-2-3-11-25(27,28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,35)(H,31,33,36)
InChIKeyFUAZVZISBPGYGT-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.93
Rot. Bonds9

About 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one

6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one (PubChem CID 137179208) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
PubChem CID137179208
Molecular FormulaC25H23F4N5O3
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Name6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-n2nn[nH]c2=O)cc1
InChIInChI=1S/C25H23F4N5O3/c1-15-5-7-16(8-6-15)19-14-21(30-23(35)22(19)34-24(36)31-32-33-34)18-10-9-17(13-20(18)26)37-12-4-2-3-11-25(27,28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,35)(H,31,33,36)
InChIKeyFUAZVZISBPGYGT-UHFFFAOYSA-N
XLogP4.93
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
CID 137179230
6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179204
N'-amino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144977540
N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
CID 144977582
4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226614
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279850
4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
CID 129050959
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
CID 129050965
4-(5-ethylthiophen-2-yl)-3-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
CID 134332674
[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one (CID 137179208) is 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-n2nn[nH]c2=O)cc1.
What is the InChIKey of 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
The InChIKey is FUAZVZISBPGYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c1-15-5-7-16(8-6-15)19-14-21(30-23(35)22(19)34-24(36)31-32-33-34)18-10-9-17(13-20(18)26)37-12-4-2-3-11-25(27,28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,35)(H,31,33,36).
What are the key properties of 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one has a molecular weight of 517.48 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).