[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H17F6N3O4S — CID 26112095

IUPAC[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H17F6N3O4S/c20-18(21,22)12-32-16-6-1-13(11-26-16)17(29)27-7-9-28(10-8-27)33(30,31)15-4-2-14(3-5-15)19(23,24)25/h1-6,11H,7-10,12H2
InChIKeyVKIOLKKHONIMSA-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.19
Rot. Bonds5

About [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 26112095) has the molecular formula C19H17F6N3O4S and a molecular weight of 497.42 g/mol. Its IUPAC name is [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID26112095
Molecular FormulaC19H17F6N3O4S
Molecular Weight497.42 g/mol
Exact Mass497.08
IUPAC Name[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H17F6N3O4S/c20-18(21,22)12-32-16-6-1-13(11-26-16)17(29)27-7-9-28(10-8-27)33(30,31)15-4-2-14(3-5-15)19(23,24)25/h1-6,11H,7-10,12H2
InChIKeyVKIOLKKHONIMSA-UHFFFAOYSA-N
XLogP3.19
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55507539
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 75448158
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 24603441
[4-(piperidin-1-ylmethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24654694
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55508084
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
(4-morpholin-4-ylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26467896
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861

Frequently Asked Questions

What is the IUPAC name of [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 26112095) is [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is VKIOLKKHONIMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O4S/c20-18(21,22)12-32-16-6-1-13(11-26-16)17(29)27-7-9-28(10-8-27)33(30,31)15-4-2-14(3-5-15)19(23,24)25/h1-6,11H,7-10,12H2.
What are the key properties of [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 497.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26112095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).