3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one

C22H24F3N3O3S — CID 3148310

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)C(C)C1
InChIInChI=1S/C22H24F3N3O3S/c1-13-5-7-28(14(2)9-13)20(29)6-8-32-21-26-16(11-19(27-21)22(23,24)25)15-3-4-17-18(10-15)31-12-30-17/h3-4,10-11,13-14H,5-9,12H2,1-2H3
InChIKeyMRKZHZIVSYRAIE-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.02
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 3148310) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
PubChem CID3148310
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)C(C)C1
InChIInChI=1S/C22H24F3N3O3S/c1-13-5-7-28(14(2)9-13)20(29)6-8-32-21-26-16(11-19(27-21)22(23,24)25)15-3-4-17-18(10-15)31-12-30-17/h3-4,10-11,13-14H,5-9,12H2,1-2H3
InChIKeyMRKZHZIVSYRAIE-UHFFFAOYSA-N
XLogP5.02
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one (CID 3148310) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)C(C)C1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is MRKZHZIVSYRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-13-5-7-28(14(2)9-13)20(29)6-8-32-21-26-16(11-19(27-21)22(23,24)25)15-3-4-17-18(10-15)31-12-30-17/h3-4,10-11,13-14H,5-9,12H2,1-2H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 467.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 3148310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).