[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride

C15H20ClF3N2OS — CID 119397113

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C15H19F3N2OS.ClH/c1-19-9-11-3-2-8-20(10-11)14(21)12-4-6-13(7-5-12)22-15(16,17)18;/h4-7,11,19H,2-3,8-10H2,1H3;1H
InChIKeyYDIHDBBALHSLFO-UHFFFAOYSA-N
MW368.85 g/mol
LogP3.79
Rot. Bonds4

About [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride (PubChem CID 119397113) has the molecular formula C15H20ClF3N2OS and a molecular weight of 368.85 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
PubChem CID119397113
Molecular FormulaC15H20ClF3N2OS
Molecular Weight368.85 g/mol
Exact Mass368.09
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C15H19F3N2OS.ClH/c1-19-9-11-3-2-8-20(10-11)14(21)12-4-6-13(7-5-12)22-15(16,17)18;/h4-7,11,19H,2-3,8-10H2,1H3;1H
InChIKeyYDIHDBBALHSLFO-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398266
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119485486
N-(2,2-dimethylpropyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119397904
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride (CID 119397113) is [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The InChIKey is YDIHDBBALHSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS.ClH/c1-19-9-11-3-2-8-20(10-11)14(21)12-4-6-13(7-5-12)22-15(16,17)18;/h4-7,11,19H,2-3,8-10H2,1H3;1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride has a molecular weight of 368.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119397113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).