[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride

C16H24Cl2F3N3O3 — CID 119661860

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)c2ncccc2OCC(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O3.2ClH/c17-16(18,19)11-25-13-3-1-7-21-14(13)15(23)22-8-4-12(5-9-22)24-10-2-6-20;;/h1,3,7,12H,2,4-6,8-11,20H2;2*1H
InChIKeyXJSCWKHROGVKKB-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.84
Rot. Bonds7

About [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride (PubChem CID 119661860) has the molecular formula C16H24Cl2F3N3O3 and a molecular weight of 434.29 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
PubChem CID119661860
Molecular FormulaC16H24Cl2F3N3O3
Molecular Weight434.29 g/mol
Exact Mass433.11
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)c2ncccc2OCC(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O3.2ClH/c17-16(18,19)11-25-13-3-1-7-21-14(13)15(23)22-8-4-12(5-9-22)24-10-2-6-20;;/h1,3,7,12H,2,4-6,8-11,20H2;2*1H
InChIKeyXJSCWKHROGVKKB-UHFFFAOYSA-N
XLogP2.84
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 166227834
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
CID 120807882
(2,6-dimethylthiomorpholin-4-yl)-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 71974411
[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 124591094
[4-(3-aminopropoxy)piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 115824313
[4-(3-aminopropoxy)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119662498
[4-(3-aminopropoxy)piperidin-1-yl]-(2-phenoxyphenyl)methanone;hydrochloride
CID 119662357
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 119662118
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone;hydrochloride
CID 119663930
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride (CID 119661860) is [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride is Cl.Cl.NCCCOC1CCN(C(=O)c2ncccc2OCC(F)(F)F)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
The InChIKey is XJSCWKHROGVKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3.2ClH/c17-16(18,19)11-25-13-3-1-7-21-14(13)15(23)22-8-4-12(5-9-22)24-10-2-6-20;;/h1,3,7,12H,2,4-6,8-11,20H2;2*1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride has a molecular weight of 434.29 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 119661860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).