2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C22H28F3N5O3S — CID 20949679

IUPAC2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1
InChIInChI=1S/C22H28F3N5O3S/c1-17-5-7-30(8-6-17)34(32,33)20-14-27(16-26-20)15-21(31)29-11-9-28(10-12-29)19-4-2-3-18(13-19)22(23,24)25/h2-4,13-14,16-17H,5-12,15H2,1H3
InChIKeyWADQXFSVGXCENH-UHFFFAOYSA-N
MW499.56 g/mol
LogP2.67
Rot. Bonds5

About 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 20949679) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID20949679
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1
InChIInChI=1S/C22H28F3N5O3S/c1-17-5-7-30(8-6-17)34(32,33)20-14-27(16-26-20)15-21(31)29-11-9-28(10-12-29)19-4-2-3-18(13-19)22(23,24)25/h2-4,13-14,16-17H,5-12,15H2,1H3
InChIKeyWADQXFSVGXCENH-UHFFFAOYSA-N
XLogP2.67
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N~2~-(1H-imidazol-4-ylsulfonyl)-N~2~-methyl-N~1~-(3-methylphenyl)glycinamide
CID 3238708
[1-(1H-imidazol-4-ylsulfonyl)-3-piperidyl][3-methyl-4-(3-methylphenyl)piperazino]methanone
CID 3239840
N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3241696
N~4~-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-4-ylsulfonyl)-4-piperidinecarboxamide
CID 16020409
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-piperidinecarboxamide
CID 16027931
1-(4-chlorophenyl)-4-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-4-yl}carbonyl)piperazine
CID 16027953
N-methyl-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 16028043
N-{[4-(Dimethylamino)phenyl]methyl}-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]piperidine-4-carboxamide
CID 16028052
1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-4-(2,3-dimethylphenyl)piperazine
CID 16029201
1-[4-(4-Acetylphenyl)piperazin-1-YL]-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]ethan-1-one
CID 20949520
1-(2,3-dimethylphenyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazine
CID 20958601
N-(2,3-Dimethylphenyl)-2-[4-(pyrrolidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 16027137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 20949679) is 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is WADQXFSVGXCENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-17-5-7-30(8-6-17)34(32,33)20-14-27(16-26-20)15-21(31)29-11-9-28(10-12-29)19-4-2-3-18(13-19)22(23,24)25/h2-4,13-14,16-17H,5-12,15H2,1H3.
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 499.56 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20949679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).