2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C19H20F3N3OS — CID 4878854

IUPAC2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F3N3OS/c1-14-4-2-3-5-16(14)27-13-18(26)25-10-8-24(9-11-25)17-7-6-15(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3
InChIKeyCBDLCLFELXXBIS-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 4878854) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID4878854
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F3N3OS/c1-14-4-2-3-5-16(14)27-13-18(26)25-10-8-24(9-11-25)17-7-6-15(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3
InChIKeyCBDLCLFELXXBIS-UHFFFAOYSA-N
XLogP3.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(2-pyridinyl)-
CID 486675
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(4-methyl-2-pyridinyl)-
CID 486681
1-{[(4-Methylphenyl)thio]acetyl}-4-(2-pyridinyl)piperazine
CID 974706
(E)-3-[4-(methylthio)phenyl]-1-[4-(2-pyridyl)piperazino]prop-2-en-1-one
CID 24241823
4-{4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyridin-2-yl}-piperazine-1-carbaldehyde
CID 21906753
1-(4-{4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyridin-2-yl}-piperazin-1-yl)-ethanone
CID 21906775
1-[4-[4-(2-Propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidine-4-carboxamide
CID 44391997
N-((R)-1-{4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyridin-2-yl}-pyrrolidin-3-yl)-acetamide
CID 44392005
2-Piperidin-1-yl-4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridine
CID 44392055
1-[3-(4-Fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine
CID 57401706
4-[1-[3-(Trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one
CID 72704812
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508904

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 4878854) is 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is CBDLCLFELXXBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-14-4-2-3-5-16(14)27-13-18(26)25-10-8-24(9-11-25)17-7-6-15(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 395.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4878854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).