4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C25H24F3N5O2 — CID 137226614

IUPAC4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ccc(C(F)F)cc3)c(-c3nn[nH]n3)c(=O)[nH]2)c(F)c1
InChIInChI=1S/C25H24F3N5O2/c1-2-3-4-5-12-35-17-10-11-18(20(26)13-17)21-14-19(15-6-8-16(9-7-15)23(27)28)22(25(34)29-21)24-30-32-33-31-24/h6-11,13-14,23H,2-5,12H2,1H3,(H,29,34)(H,30,31,32,33)
InChIKeyTZOXUQQAQXCYBT-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.92
Rot. Bonds10

About 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226614) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137226614
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ccc(C(F)F)cc3)c(-c3nn[nH]n3)c(=O)[nH]2)c(F)c1
InChIInChI=1S/C25H24F3N5O2/c1-2-3-4-5-12-35-17-10-11-18(20(26)13-17)21-14-19(15-6-8-16(9-7-15)23(27)28)22(25(34)29-21)24-30-32-33-31-24/h6-11,13-14,23H,2-5,12H2,1H3,(H,29,34)(H,30,31,32,33)
InChIKeyTZOXUQQAQXCYBT-UHFFFAOYSA-N
XLogP5.92
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137226614) is 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCCCCCOc1ccc(-c2cc(-c3ccc(C(F)F)cc3)c(-c3nn[nH]n3)c(=O)[nH]2)c(F)c1.
What is the InChIKey of 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is TZOXUQQAQXCYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-2-3-4-5-12-35-17-10-11-18(20(26)13-17)21-14-19(15-6-8-16(9-7-15)23(27)28)22(25(34)29-21)24-30-32-33-31-24/h6-11,13-14,23H,2-5,12H2,1H3,(H,29,34)(H,30,31,32,33).
What are the key properties of 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 483.49 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).