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

C22H20F7N7O2 — CID 137126029

IUPAC(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C22H20F7N7O2/c1-35-9-7-16(32-35)13-11-20(22(27,28)29,30-18(37)17(13)36-19(38)31-33-34-36)14-6-5-12(10-15(14)23)4-2-3-8-21(24,25)26/h5-7,9-10H,2-4,8,11H2,1H3,(H,30,37)(H,31,34,38)/t20-/m0/s1
InChIKeyPLYNYMNIWBQZTA-FQEVSTJZSA-N
MW547.44 g/mol
LogP3.46
Rot. Bonds7

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

(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 137126029) has the molecular formula C22H20F7N7O2 and a molecular weight of 547.44 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID137126029
Molecular FormulaC22H20F7N7O2
Molecular Weight547.44 g/mol
Exact Mass547.16
IUPAC Name(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C22H20F7N7O2/c1-35-9-7-16(32-35)13-11-20(22(27,28)29,30-18(37)17(13)36-19(38)31-33-34-36)14-6-5-12(10-15(14)23)4-2-3-8-21(24,25)26/h5-7,9-10H,2-4,8,11H2,1H3,(H,30,37)(H,31,34,38)/t20-/m0/s1
InChIKeyPLYNYMNIWBQZTA-FQEVSTJZSA-N
XLogP3.46
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 137126029) is (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-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-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cn1ccc(C2=C(n3nn[nH]c3=O)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-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is PLYNYMNIWBQZTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F7N7O2/c1-35-9-7-16(32-35)13-11-20(22(27,28)29,30-18(37)17(13)36-19(38)31-33-34-36)14-6-5-12(10-15(14)23)4-2-3-8-21(24,25)26/h5-7,9-10H,2-4,8,11H2,1H3,(H,30,37)(H,31,34,38)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 547.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-methylpyrazol-3-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 137126029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).