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

C24H24F7N7O2 — CID 137477506

About (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)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-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 137477506) has the molecular formula C24H24F7N7O2 and a molecular weight of 575.49 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)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-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 137477506
• Molecular Formula: C24H24F7N7O2
• Molecular Weight: 575.49 g/mol
• Exact Mass: 575.19
• IUPAC Name: (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: CC(C)n1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
• InChI: InChI=1S/C24H24F7N7O2/c1-13(2)37-10-8-18(34-37)15-12-22(24(29,30)31,32-20(39)19(15)38-21(40)33-35-36-38)16-7-6-14(11-17(16)25)5-3-4-9-23(26,27)28/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,32,39)(H,33,36,40)/t22-/m0/s1
• InChIKey: CQOIVIPBRFSJBE-QFIPXVFZSA-N
• XLogP: 4.50
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5,5,5-trifluoropentyl)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-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 137477506) is (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)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-(5,5,5-trifluoropentyl)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-(5,5,5-trifluoropentyl)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(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]-5-(5-oxo-1H-tetrazol-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is CQOIVIPBRFSJBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F7N7O2/c1-13(2)37-10-8-18(34-37)15-12-22(24(29,30)31,32-20(39)19(15)38-21(40)33-35-36-38)16-7-6-14(11-17(16)25)5-3-4-9-23(26,27)28/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,32,39)(H,33,36,40)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)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-(5,5,5-trifluoropentyl)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 575.49 g/mol, XLogP of 4.50, 8 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]-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 137477506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).