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

C23H22F7N7O3 — CID 137477503

IUPAC(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCC(C)n1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C23H22F7N7O3/c1-12(2)36-8-6-17(33-36)14-11-21(23(28,29)30,31-19(38)18(14)37-20(39)32-34-35-37)15-5-4-13(10-16(15)24)40-9-3-7-22(25,26)27/h4-6,8,10,12H,3,7,9,11H2,1-2H3,(H,31,38)(H,32,35,39)/t21-/m0/s1
InChIKeyNKKYRKMHAMTKLF-NRFANRHFSA-N
MW577.46 g/mol
LogP3.95
Rot. Bonds8

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

(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 137477503) has the molecular formula C23H22F7N7O3 and a molecular weight of 577.46 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID137477503
Molecular FormulaC23H22F7N7O3
Molecular Weight577.46 g/mol
Exact Mass577.17
IUPAC Name(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCC(C)n1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C23H22F7N7O3/c1-12(2)36-8-6-17(33-36)14-11-21(23(28,29)30,31-19(38)18(14)37-20(39)32-34-35-37)15-5-4-13(10-16(15)24)40-9-3-7-22(25,26)27/h4-6,8,10,12H,3,7,9,11H2,1-2H3,(H,31,38)(H,32,35,39)/t21-/m0/s1
InChIKeyNKKYRKMHAMTKLF-NRFANRHFSA-N
XLogP3.95
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 137477503) is (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CC(C)n1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is NKKYRKMHAMTKLF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F7N7O3/c1-12(2)36-8-6-17(33-36)14-11-21(23(28,29)30,31-19(38)18(14)37-20(39)32-34-35-37)15-5-4-13(10-16(15)24)40-9-3-7-22(25,26)27/h4-6,8,10,12H,3,7,9,11H2,1-2H3,(H,31,38)(H,32,35,39)/t21-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 577.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 137477503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).