1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

C21H24F3N3OS — CID 3145646

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H24F3N3OS/c1-13-8-7-9-14(2)27(13)19(28)15(3)29-20-25-17(16-10-5-4-6-11-16)12-18(26-20)21(22,23)24/h4-6,10-15H,7-9H2,1-3H3
InChIKeyULNUUSRBFWWGNO-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.43
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (PubChem CID 3145646) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
PubChem CID3145646
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H24F3N3OS/c1-13-8-7-9-14(2)27(13)19(28)15(3)29-20-25-17(16-10-5-4-6-11-16)12-18(26-20)21(22,23)24/h4-6,10-15H,7-9H2,1-3H3
InChIKeyULNUUSRBFWWGNO-UHFFFAOYSA-N
XLogP5.43
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (CID 3145646) is 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C(C)CCCC1C.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The InChIKey is ULNUUSRBFWWGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-13-8-7-9-14(2)27(13)19(28)15(3)29-20-25-17(16-10-5-4-6-11-16)12-18(26-20)21(22,23)24/h4-6,10-15H,7-9H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one has a molecular weight of 423.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 3145646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).