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

C24H24F7N7O3 — CID 136970063

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

(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 136970063) has the molecular formula C24H24F7N7O3 and a molecular weight of 591.49 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-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-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 136970063
• Molecular Formula: C24H24F7N7O3
• Molecular Weight: 591.49 g/mol
• Exact Mass: 591.18
• IUPAC Name: (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: CC(C)Cn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
• InChI: InChI=1S/C24H24F7N7O3/c1-13(2)12-37-8-6-18(34-37)15-11-22(24(29,30)31,32-20(39)19(15)38-21(40)33-35-36-38)16-5-4-14(10-17(16)25)41-9-3-7-23(26,27)28/h4-6,8,10,13H,3,7,9,11-12H2,1-2H3,(H,32,39)(H,33,36,40)/t22-/m0/s1
• InChIKey: GSPNLIJIYRHJOM-QFIPXVFZSA-N
• XLogP: 4.03
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-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-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 136970063) is (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-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-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-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-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CC(C)Cn1ccc(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]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is GSPNLIJIYRHJOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F7N7O3/c1-13(2)12-37-8-6-18(34-37)15-11-22(24(29,30)31,32-20(39)19(15)38-21(40)33-35-36-38)16-5-4-14(10-17(16)25)41-9-3-7-23(26,27)28/h4-6,8,10,13H,3,7,9,11-12H2,1-2H3,(H,32,39)(H,33,36,40)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

(2S)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 591.49 g/mol, XLogP of 4.03, 9 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]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).