1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride

C18H19ClF3N3OS — CID 120732170

IUPAC1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1cccc(C(F)(F)F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H18F3N3OS.ClH/c19-18(20,21)14-4-1-5-15(9-14)26-12-17(25)24-8-7-23-11-16(24)13-3-2-6-22-10-13;/h1-6,9-10,16,23H,7-8,11-12H2;1H
InChIKeyOQJHXCHDYNDKDC-UHFFFAOYSA-N
MW417.88 g/mol
LogP3.79
Rot. Bonds4

About 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride

1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (PubChem CID 120732170) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
PubChem CID120732170
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1cccc(C(F)(F)F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H18F3N3OS.ClH/c19-18(20,21)14-4-1-5-15(9-14)26-12-17(25)24-8-7-23-11-16(24)13-3-2-6-22-10-13;/h1-6,9-10,16,23H,7-8,11-12H2;1H
InChIKeyOQJHXCHDYNDKDC-UHFFFAOYSA-N
XLogP3.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 119470392
1-(2-pyridin-3-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 120729581
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
1-morpholin-4-yl-2-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]sulfanylethanone
CID 120730674
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
CID 120737545
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The IUPAC name of 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (CID 120732170) is 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The canonical SMILES for 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is Cl.O=C(CSc1cccc(C(F)(F)F)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The InChIKey is OQJHXCHDYNDKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS.ClH/c19-18(20,21)14-4-1-5-15(9-14)26-12-17(25)24-8-7-23-11-16(24)13-3-2-6-22-10-13;/h1-6,9-10,16,23H,7-8,11-12H2;1H.
What are the key properties of 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride has a molecular weight of 417.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is sourced from PubChem (CID 120732170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).