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

C14H18F3N3OS — CID 46540422

IUPAC1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCCC1CCCCN1C(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3OS/c1-2-10-5-3-4-8-20(10)12(21)9-22-13-18-7-6-11(19-13)14(15,16)17/h6-7,10H,2-5,8-9H2,1H3
InChIKeyUVGNCBFYGPLIRN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.38
Rot. Bonds4

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

1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 46540422) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID46540422
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCCC1CCCCN1C(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3OS/c1-2-10-5-3-4-8-20(10)12(21)9-22-13-18-7-6-11(19-13)14(15,16)17/h6-7,10H,2-5,8-9H2,1H3
InChIKeyUVGNCBFYGPLIRN-UHFFFAOYSA-N
XLogP3.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone 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 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 46540422) is 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is CCC1CCCCN1C(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is UVGNCBFYGPLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c1-2-10-5-3-4-8-20(10)12(21)9-22-13-18-7-6-11(19-13)14(15,16)17/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 333.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 46540422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).