4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine

C18H22F3N3O2S — CID 90494143

IUPAC4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESCCc1nccn1CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N3O2S/c1-2-17-22-9-12-23(17)13-14-7-10-24(11-8-14)27(25,26)16-5-3-15(4-6-16)18(19,20)21/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
InChIKeyISNNOQIEEZJVBS-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.57
Rot. Bonds5

About 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine

4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 90494143) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID90494143
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESCCc1nccn1CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N3O2S/c1-2-17-22-9-12-23(17)13-14-7-10-24(11-8-14)27(25,26)16-5-3-15(4-6-16)18(19,20)21/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
InChIKeyISNNOQIEEZJVBS-UHFFFAOYSA-N
XLogP3.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyrazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71781207
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90493982
4-[(2-ethylimidazol-1-yl)methyl]-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
CID 90494131
4-[(2-propan-2-ylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90494377
4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 90494818
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-[(2-ethylimidazol-1-yl)methyl]piperidine
CID 90494146
1-(cyclopropylmethyl)-2-ethylimidazole
CID 63811309
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
4-[(2-ethylimidazol-1-yl)methyl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine
CID 90494156
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 90493981
4-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90493306

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 90494143) is 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine is CCc1nccn1CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is ISNNOQIEEZJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-2-17-22-9-12-23(17)13-14-7-10-24(11-8-14)27(25,26)16-5-3-15(4-6-16)18(19,20)21/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3.
What are the key properties of 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 401.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 90494143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).