5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one

C20H15F5N4OS — CID 118190686

IUPAC5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one
SMILESO=c1nc(N2CC=C(c3ccc(F)cc3)C(F)C2)cnn1Cc1ccc(C(F)(F)F)s1
InChIInChI=1S/C20H15F5N4OS/c21-13-3-1-12(2-4-13)15-7-8-28(11-16(15)22)18-9-26-29(19(30)27-18)10-14-5-6-17(31-14)20(23,24)25/h1-7,9,16H,8,10-11H2
InChIKeyOAIKIRRTWAVKGL-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.15
Rot. Bonds4

About 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one

5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one (PubChem CID 118190686) has the molecular formula C20H15F5N4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one
PubChem CID118190686
Molecular FormulaC20H15F5N4OS
Molecular Weight454.42 g/mol
Exact Mass454.09
IUPAC Name5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one
SMILESO=c1nc(N2CC=C(c3ccc(F)cc3)C(F)C2)cnn1Cc1ccc(C(F)(F)F)s1
InChIInChI=1S/C20H15F5N4OS/c21-13-3-1-12(2-4-13)15-7-8-28(11-16(15)22)18-9-26-29(19(30)27-18)10-14-5-6-17(31-14)20(23,24)25/h1-7,9,16H,8,10-11H2
InChIKeyOAIKIRRTWAVKGL-UHFFFAOYSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one?
The IUPAC name of 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one (CID 118190686) is 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one?
The canonical SMILES for 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one is O=c1nc(N2CC=C(c3ccc(F)cc3)C(F)C2)cnn1Cc1ccc(C(F)(F)F)s1.
What is the InChIKey of 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one?
The InChIKey is OAIKIRRTWAVKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4OS/c21-13-3-1-12(2-4-13)15-7-8-28(11-16(15)22)18-9-26-29(19(30)27-18)10-14-5-6-17(31-14)20(23,24)25/h1-7,9,16H,8,10-11H2.
What are the key properties of 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one?
5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one has a molecular weight of 454.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one is sourced from PubChem (CID 118190686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).