[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride

C12H16Cl2F3N3O — CID 119413882

IUPAC[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
SMILESCNC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)C1.Cl.Cl
InChIInChI=1S/C12H14F3N3O.2ClH/c1-16-9-4-5-18(7-9)11(19)8-2-3-10(17-6-8)12(13,14)15;;/h2-3,6,9,16H,4-5,7H2,1H3;2*1H
InChIKeyPSXFZQHXJKSYRV-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.38
Rot. Bonds2

About [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride

[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride (PubChem CID 119413882) has the molecular formula C12H16Cl2F3N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
PubChem CID119413882
Molecular FormulaC12H16Cl2F3N3O
Molecular Weight346.18 g/mol
Exact Mass345.06
IUPAC Name[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
SMILESCNC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)C1.Cl.Cl
InChIInChI=1S/C12H14F3N3O.2ClH/c1-16-9-4-5-18(7-9)11(19)8-2-3-10(17-6-8)12(13,14)15;;/h2-3,6,9,16H,4-5,7H2,1H3;2*1H
InChIKeyPSXFZQHXJKSYRV-UHFFFAOYSA-N
XLogP2.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119491784
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
[4-(aminomethyl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119423684
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 51931215
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
(3-pyrimidin-2-yloxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122243290

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride (CID 119413882) is [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride is CNC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)C1.Cl.Cl.
What is the InChIKey of [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride?
The InChIKey is PSXFZQHXJKSYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O.2ClH/c1-16-9-4-5-18(7-9)11(19)8-2-3-10(17-6-8)12(13,14)15;;/h2-3,6,9,16H,4-5,7H2,1H3;2*1H.
What are the key properties of [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride?
[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride has a molecular weight of 346.18 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 119413882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).