(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

C20H22F3N3OS — CID 7029126

IUPAC(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESCC1CCN(C(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H22F3N3OS/c1-13-8-10-26(11-9-13)18(27)14(2)28-19-24-16(15-6-4-3-5-7-15)12-17(25-19)20(21,22)23/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeySOSVDMBOBSAPAU-AWEZNQCLSA-N
MW409.48 g/mol
LogP4.90
Rot. Bonds4

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

(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (PubChem CID 7029126) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
PubChem CID7029126
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESCC1CCN(C(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H22F3N3OS/c1-13-8-10-26(11-9-13)18(27)14(2)28-19-24-16(15-6-4-3-5-7-15)12-17(25-19)20(21,22)23/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeySOSVDMBOBSAPAU-AWEZNQCLSA-N
XLogP4.90
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145718
(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 1152280
(2R)-1-[(2R)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152164
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152165
1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145646
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 40591496
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152130
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145658
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 98123422
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 1152237
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (CID 7029126) is (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is CC1CCN(C(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The InChIKey is SOSVDMBOBSAPAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-13-8-10-26(11-9-13)18(27)14(2)28-19-24-16(15-6-4-3-5-7-15)12-17(25-19)20(21,22)23/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one has a molecular weight of 409.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 7029126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).