(2S)-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 118362543

IUPAC(2S)-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
SMILESCC(C)Cn1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](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)/t23-/m0/s1
InChIKeyMDLDSOCSSDUVDM-QHCPKHFHSA-N
MW573.52 g/mol
LogP5.35
Rot. Bonds9

About (2S)-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

(2S)-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 118362543) has the molecular formula C25H26F7N7O and a molecular weight of 573.52 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID118362543
Molecular FormulaC25H26F7N7O
Molecular Weight573.52 g/mol
Exact Mass573.21
IUPAC Name(2S)-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
SMILESCC(C)Cn1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](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)/t23-/m0/s1
InChIKeyMDLDSOCSSDUVDM-QHCPKHFHSA-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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Related Compounds

4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridin-6-one
CID 89599363
(E)-1-(4-((1-Methyl-1H-pyrazol-3-yl)methyl)piperazin-1-yl)-3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)prop-2-en-1-one
CID 90646667
1-(5-Ethylthiazol-2-yl)ethanone
CID 118362579
1-(5-Cyclopropylthiazol-2-yl)ethanone
CID 118362580
(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
CID 118362581
(2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 118362607
(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 124201078
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 124201155
(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 134823395
US10093650, Example 12
CID 136970061
US10093650, Example 11
CID 136970064
US10093650, Example 13
CID 136970072

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 118362543) is (2S)-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 (2S)-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 (2S)-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)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-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-QHCPKHFHSA-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)/t23-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 118362543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).