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

C20H16F4N4OS — CID 118190604

IUPAC5-[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)CC2)cnn1Cc1ccc(C(F)(F)F)s1
InChIInChI=1S/C20H16F4N4OS/c21-15-3-1-13(2-4-15)14-7-9-27(10-8-14)18-11-25-28(19(29)26-18)12-16-5-6-17(30-16)20(22,23)24/h1-7,11H,8-10,12H2
InChIKeyDTUHCSZWZSXPRU-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.20
Rot. Bonds4

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

5-[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 118190604) has the molecular formula C20H16F4N4OS and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-[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-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one
PubChem CID118190604
Molecular FormulaC20H16F4N4OS
Molecular Weight436.43 g/mol
Exact Mass436.10
IUPAC Name5-[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)CC2)cnn1Cc1ccc(C(F)(F)F)s1
InChIInChI=1S/C20H16F4N4OS/c21-15-3-1-13(2-4-15)14-7-9-27(10-8-14)18-11-25-28(19(29)26-18)12-16-5-6-17(30-16)20(22,23)24/h1-7,11H,8-10,12H2
InChIKeyDTUHCSZWZSXPRU-UHFFFAOYSA-N
XLogP4.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839154
4-[3,3-Difluoro-4-(4-fluorophenyl)-2,6-dihydropyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839167
4-[4-(5-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839195
4-[4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839211
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839219
4-[(3S)-3-amino-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839230
4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-(trifluoromethyl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839267
4-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839281
4-[4-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839304
4-[4-(4-fluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839370
1-[(5-cyclopropylthiophen-2-yl)methyl]-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1,3,5-triazin-2-one
CID 117839378
4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839379

Frequently Asked Questions

What is the IUPAC name of 5-[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-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one (CID 118190604) is 5-[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-[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-[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)CC2)cnn1Cc1ccc(C(F)(F)F)s1.
What is the InChIKey of 5-[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 DTUHCSZWZSXPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4OS/c21-15-3-1-13(2-4-15)14-7-9-27(10-8-14)18-11-25-28(19(29)26-18)12-16-5-6-17(30-16)20(22,23)24/h1-7,11H,8-10,12H2.
What are the key properties of 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one?
5-[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 436.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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 118190604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).