1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C13H16F3N3OS — CID 46518643

IUPAC1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCC1CCCN(C(=O)CSc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3OS/c1-9-3-2-6-19(7-9)11(20)8-21-12-17-5-4-10(18-12)13(14,15)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyOXVKZNKEWROSOP-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.85
Rot. Bonds3

About 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 46518643) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID46518643
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCC1CCCN(C(=O)CSc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3OS/c1-9-3-2-6-19(7-9)11(20)8-21-12-17-5-4-10(18-12)13(14,15)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyOXVKZNKEWROSOP-UHFFFAOYSA-N
XLogP2.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55521467
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46518668
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3895182
(3-methylpiperidin-1-yl)-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134005087
ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861802
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 134026450

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 46518643) is 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is CC1CCCN(C(=O)CSc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is OXVKZNKEWROSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-9-3-2-6-19(7-9)11(20)8-21-12-17-5-4-10(18-12)13(14,15)16/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 319.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 46518643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).