2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C25H26F7N7O — CID 130453032

IUPAC2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCC(C)Cn1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C25H26F7N7O/c1-14(2)13-39-10-8-19(36-39)16-12-23(25(30,31)32,33-22(40)20(16)21-34-37-38-35-21)17-7-6-15(11-18(17)26)5-3-4-9-24(27,28)29/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,33,40)(H,34,35,37,38)
InChIKeyMDLDSOCSSDUVDM-UHFFFAOYSA-N
MW573.52 g/mol
LogP5.35
Rot. Bonds9

About 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 130453032) has the molecular formula C25H26F7N7O and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID130453032
Molecular FormulaC25H26F7N7O
Molecular Weight573.52 g/mol
Exact Mass573.21
IUPAC Name2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCC(C)Cn1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C25H26F7N7O/c1-14(2)13-39-10-8-19(36-39)16-12-23(25(30,31)32,33-22(40)20(16)21-34-37-38-35-21)17-7-6-15(11-18(17)26)5-3-4-9-24(27,28)29/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,33,40)(H,34,35,37,38)
InChIKeyMDLDSOCSSDUVDM-UHFFFAOYSA-N
XLogP5.35
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 130453032) is 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CC(C)Cn1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.
What is the InChIKey of 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is MDLDSOCSSDUVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N7O/c1-14(2)13-39-10-8-19(36-39)16-12-23(25(30,31)32,33-22(40)20(16)21-34-37-38-35-21)17-7-6-15(11-18(17)26)5-3-4-9-24(27,28)29/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,33,40)(H,34,35,37,38).
What are the key properties of 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 573.52 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130453032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).