4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine

C17H20F3N3O3S — CID 90494818

IUPAC4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESCc1nccn1CC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3N3O3S/c1-13-21-8-11-22(13)12-14-6-9-23(10-7-14)27(24,25)16-4-2-15(3-5-16)26-17(18,19)20/h2-5,8,11,14H,6-7,9-10,12H2,1H3
InChIKeyWPZBMQAGHQMDFP-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.19
Rot. Bonds5

About 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine

4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (PubChem CID 90494818) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
PubChem CID90494818
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESCc1nccn1CC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3N3O3S/c1-13-21-8-11-22(13)12-14-6-9-23(10-7-14)27(24,25)16-4-2-15(3-5-16)26-17(18,19)20/h2-5,8,11,14H,6-7,9-10,12H2,1H3
InChIKeyWPZBMQAGHQMDFP-UHFFFAOYSA-N
XLogP3.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-ethylimidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90494143
1-(5-ethylthiophen-2-yl)sulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 90494813
2-methyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypyridine
CID 90566588
4-(2-methylimidazol-1-yl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121074092
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
1-[(4-fluorophenyl)methylsulfonyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 71781160
4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
CID 90494802
ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065337
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 90493984

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (CID 90494818) is 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is Cc1nccn1CC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The InChIKey is WPZBMQAGHQMDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-13-21-8-11-22(13)12-14-6-9-23(10-7-14)27(24,25)16-4-2-15(3-5-16)26-17(18,19)20/h2-5,8,11,14H,6-7,9-10,12H2,1H3.
What are the key properties of 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine has a molecular weight of 403.43 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 4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 90494818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).