[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate

C20H19ClF3N3O3S — CID 55326165

IUPAC[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O3S/c21-16-10-14(20(22,23)24)11-25-19(16)27-8-6-26(7-9-27)17(28)12-30-18(29)13-31-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2
InChIKeyNWRAXQYVJFZWQG-UHFFFAOYSA-N
MW473.90 g/mol
LogP3.74
Rot. Bonds6

About [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 55326165) has the molecular formula C20H19ClF3N3O3S and a molecular weight of 473.90 g/mol. Its IUPAC name is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID55326165
Molecular FormulaC20H19ClF3N3O3S
Molecular Weight473.90 g/mol
Exact Mass473.08
IUPAC Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O3S/c21-16-10-14(20(22,23)24)11-25-19(16)27-8-6-26(7-9-27)17(28)12-30-18(29)13-31-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2
InChIKeyNWRAXQYVJFZWQG-UHFFFAOYSA-N
XLogP3.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 24601931
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 34255431
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353394
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 46795321
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27826439
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate (CID 55326165) is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is NWRAXQYVJFZWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3S/c21-16-10-14(20(22,23)24)11-25-19(16)27-8-6-26(7-9-27)17(28)12-30-18(29)13-31-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2.
What are the key properties of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 473.90 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 55326165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).