6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H28F3N3O3S — CID 135464720

IUPAC6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCS(=O)(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H28F3N3O3S/c1-2-3-4-5-6-7-14-32(30,31)28-13-12-19-18(15-28)21(29)27-20(26-19)16-8-10-17(11-9-16)22(23,24)25/h8-11H,2-7,12-15H2,1H3,(H,26,27,29)
InChIKeyDICTUSIZPQUWBF-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.50
Rot. Bonds9

About 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135464720) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135464720
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCS(=O)(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H28F3N3O3S/c1-2-3-4-5-6-7-14-32(30,31)28-13-12-19-18(15-28)21(29)27-20(26-19)16-8-10-17(11-9-16)22(23,24)25/h8-11H,2-7,12-15H2,1H3,(H,26,27,29)
InChIKeyDICTUSIZPQUWBF-UHFFFAOYSA-N
XLogP4.50
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
N-[(4-ethylphenyl)methyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 9119133
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135424128
2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
6-Benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091052
2-((4-(trifluoromethyl)benzyl)sulfonyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632473
2-(4-{[4-(ethylsulfonyl)piperazin-1-yl]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one
CID 135892917
2-(4-{[ethyl(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135966358
5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135987057
2-{4-[(dimethylamino)methyl]phenyl}-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 136086527
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 90926317
2-Methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920160

Frequently Asked Questions

What is the IUPAC name of 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135464720) is 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCCCCCS(=O)(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DICTUSIZPQUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c1-2-3-4-5-6-7-14-32(30,31)28-13-12-19-18(15-28)21(29)27-20(26-19)16-8-10-17(11-9-16)22(23,24)25/h8-11H,2-7,12-15H2,1H3,(H,26,27,29).
What are the key properties of 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 471.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).