[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C17H22F3NO4S — CID 90590063

IUPAC[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO4S/c1-12(2)11-26(23,24)15-7-9-21(10-8-15)16(22)13-3-5-14(6-4-13)25-17(18,19)20/h3-6,12,15H,7-11H2,1-2H3
InChIKeyKFOWHUNQZUIYMC-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.26
Rot. Bonds5

About [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 90590063) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID90590063
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO4S/c1-12(2)11-26(23,24)15-7-9-21(10-8-15)16(22)13-3-5-14(6-4-13)25-17(18,19)20/h3-6,12,15H,7-11H2,1-2H3
InChIKeyKFOWHUNQZUIYMC-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
[4-(4-fluorophenyl)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590069
(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590179
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 97038831
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 90590063) is [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is KFOWHUNQZUIYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-12(2)11-26(23,24)15-7-9-21(10-8-15)16(22)13-3-5-14(6-4-13)25-17(18,19)20/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 393.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 90590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).