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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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).