2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C18H16Cl2F3N3OS — CID 2741794

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H16Cl2F3N3OS/c19-13-1-3-14(4-2-13)28-11-16(27)25-5-7-26(8-6-25)17-15(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2
InChIKeyLMFOGICJDRBPRJ-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.85
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 2741794) has the molecular formula C18H16Cl2F3N3OS and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID2741794
Molecular FormulaC18H16Cl2F3N3OS
Molecular Weight450.31 g/mol
Exact Mass449.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H16Cl2F3N3OS/c19-13-1-3-14(4-2-13)28-11-16(27)25-5-7-26(8-6-25)17-15(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2
InChIKeyLMFOGICJDRBPRJ-UHFFFAOYSA-N
XLogP4.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[(4-Methylphenyl)thio]acetyl}-4-(2-pyridinyl)piperazine
CID 974706
3-[3-Chloro-4-(2,4-dichloro-phenylsulfanyl)-phenyl]-1-(4-pyridin-2-yl-piperazin-1-yl)-propenone
CID 9849023
4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one
CID 155533680
1-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazino}-2-(pyridin-2-ylthio)ethan-1-one
CID 2741801
1-{[(2-Chlorobenzyl)thio]acetyl}-4-pyridin-2-ylpiperazine
CID 3238035
2-(2-Methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
CID 4878854
1-{3-[(2-Chlorobenzyl)thio]propanoyl}-4-pyridin-2-ylpiperazine
CID 4988117
[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9439669
[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 24818268
3-(5-Chloro-pyridin-2-yl)-2-(2,6-difluoro-phenyl)-thiazolidin-4-one
CID 501032
4-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]thiomorpholine-3,5-dione
CID 2825953
7-Chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one
CID 72703819

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 2741794) is 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is LMFOGICJDRBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3OS/c19-13-1-3-14(4-2-13)28-11-16(27)25-5-7-26(8-6-25)17-15(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 450.31 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2741794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).