3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate

C17H22F3NO4S — CID 87994851

IUPAC3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO4S/c1-26(23,24)25-12-2-3-13-8-10-21(11-9-13)16(22)14-4-6-15(7-5-14)17(18,19)20/h4-7,13H,2-3,8-12H2,1H3
InChIKeyYMIFPOOVCDIOFM-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.31
Rot. Bonds6

About 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate

3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate (PubChem CID 87994851) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
PubChem CID87994851
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO4S/c1-26(23,24)25-12-2-3-13-8-10-21(11-9-13)16(22)14-4-6-15(7-5-14)17(18,19)20/h4-7,13H,2-3,8-12H2,1H3
InChIKeyYMIFPOOVCDIOFM-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]isoindole-1,3-dione
CID 139919168
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
CID 87996274
[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91916421
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate?
The IUPAC name of 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate (CID 87994851) is 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate is CS(=O)(=O)OCCCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate?
The InChIKey is YMIFPOOVCDIOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-26(23,24)25-12-2-3-13-8-10-21(11-9-13)16(22)14-4-6-15(7-5-14)17(18,19)20/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate?
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate has a molecular weight of 393.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate is sourced from PubChem (CID 87994851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).