[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride

C14H20Cl2F3N3O2 — CID 120807882

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2ncccc2OCC(F)(F)F)C1.Cl.Cl
InChIInChI=1S/C14H18F3N3O2.2ClH/c1-13(7-18)4-6-20(8-13)12(21)11-10(3-2-5-19-11)22-9-14(15,16)17;;/h2-3,5H,4,6-9,18H2,1H3;2*1H
InChIKeyDMIKTEYQMZIDNW-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.68
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride (PubChem CID 120807882) has the molecular formula C14H20Cl2F3N3O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
PubChem CID120807882
Molecular FormulaC14H20Cl2F3N3O2
Molecular Weight390.23 g/mol
Exact Mass389.09
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2ncccc2OCC(F)(F)F)C1.Cl.Cl
InChIInChI=1S/C14H18F3N3O2.2ClH/c1-13(7-18)4-6-20(8-13)12(21)11-10(3-2-5-19-11)22-9-14(15,16)17;;/h2-3,5H,4,6-9,18H2,1H3;2*1H
InChIKeyDMIKTEYQMZIDNW-UHFFFAOYSA-N
XLogP2.68
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone;dihydrochloride
CID 120806144
[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 124591094
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 166227834
(1-benzyl-1,6-diazaspiro[3.3]heptan-6-yl)-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 138054995
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
CID 119661860
(2,6-dimethylthiomorpholin-4-yl)-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 71974411
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone;hydrochloride
CID 120804072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
CID 120806988
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120810092
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 120805781

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride (CID 120807882) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride is CC1(CN)CCN(C(=O)c2ncccc2OCC(F)(F)F)C1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
The InChIKey is DMIKTEYQMZIDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2.2ClH/c1-13(7-18)4-6-20(8-13)12(21)11-10(3-2-5-19-11)22-9-14(15,16)17;;/h2-3,5H,4,6-9,18H2,1H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride has a molecular weight of 390.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 120807882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).