1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one

C17H22F3NO5S — CID 58235378

IUPAC1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
SMILESCCCC(=O)COC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO5S/c1-2-3-13(22)12-25-14-8-10-21(11-9-14)27(23,24)16-6-4-15(5-7-16)26-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3
InChIKeyWUAWYHYFHFYPTJ-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.12
Rot. Bonds8

About 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one

1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one (PubChem CID 58235378) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one.

Molecular Properties

Compound Name1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
PubChem CID58235378
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Name1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
SMILESCCCC(=O)COC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO5S/c1-2-3-13(22)12-25-14-8-10-21(11-9-14)27(23,24)16-6-4-15(5-7-16)26-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3
InChIKeyWUAWYHYFHFYPTJ-UHFFFAOYSA-N
XLogP3.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyheptan-2-one
CID 58235410
ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
2-methyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypyridine
CID 90566588
(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065337
(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065358
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one?
The IUPAC name of 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one (CID 58235378) is 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one.
What is the SMILES notation for 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one?
The canonical SMILES for 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one is CCCC(=O)COC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one?
The InChIKey is WUAWYHYFHFYPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-2-3-13(22)12-25-14-8-10-21(11-9-14)27(23,24)16-6-4-15(5-7-16)26-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3.
What are the key properties of 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one?
1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one has a molecular weight of 409.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one is sourced from PubChem (CID 58235378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).