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

C25H19F9N4O3 — CID 136970075

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

(2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 136970075) has the molecular formula C25H19F9N4O3 and a molecular weight of 594.43 g/mol. Its IUPAC name is (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 136970075
• Molecular Formula: C25H19F9N4O3
• Molecular Weight: 594.43 g/mol
• Exact Mass: 594.13
• IUPAC Name: (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C(F)F)cc2)=C1n1nc[nH]c1=O
• InChI: InChI=1S/C25H19F9N4O3/c26-18-10-15(41-9-1-8-24(29,30)31)6-7-17(18)23(25(32,33)34)11-16(13-2-4-14(5-3-13)20(27)28)19(21(39)37-23)38-22(40)35-12-36-38/h2-7,10,12,20H,1,8-9,11H2,(H,37,39)(H,35,36,40)/t23-/m0/s1
• InChIKey: FIYBBGGASQOKNZ-QHCPKHFHSA-N
• XLogP: 5.72
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 136970075) is (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C(F)F)cc2)=C1n1nc[nH]c1=O.

What is the InChIKey of (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is FIYBBGGASQOKNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19F9N4O3/c26-18-10-15(41-9-1-8-24(29,30)31)6-7-17(18)23(25(32,33)34)11-16(13-2-4-14(5-3-13)20(27)28)19(21(39)37-23)38-22(40)35-12-36-38/h2-7,10,12,20H,1,8-9,11H2,(H,37,39)(H,35,36,40)/t23-/m0/s1.

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

(2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 594.43 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).