[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride

C16H21Cl2F3N6O — CID 119593032

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl
InChIInChI=1S/C16H19F3N6O.2ClH/c1-10(20)11-3-2-6-24(8-11)15(26)13-9-25(23-22-13)14-5-4-12(7-21-14)16(17,18)19;;/h4-5,7,9-11H,2-3,6,8,20H2,1H3;2*1H
InChIKeyKUVWBJSXWZOGMZ-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.72
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride (PubChem CID 119593032) has the molecular formula C16H21Cl2F3N6O and a molecular weight of 441.29 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
PubChem CID119593032
Molecular FormulaC16H21Cl2F3N6O
Molecular Weight441.29 g/mol
Exact Mass440.11
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl
InChIInChI=1S/C16H19F3N6O.2ClH/c1-10(20)11-3-2-6-24(8-11)15(26)13-9-25(23-22-13)14-5-4-12(7-21-14)16(17,18)19;;/h4-5,7,9-11H,2-3,6,8,20H2,1H3;2*1H
InChIKeyKUVWBJSXWZOGMZ-UHFFFAOYSA-N
XLogP2.72
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119395099
[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119538739
1-(4-methylphenyl)-3-[[1-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperidin-3-yl]methyl]urea
CID 154858524
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
4-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperazin-1-yl]benzamide
CID 86969216
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514733
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
N-methyl-N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide;dihydrochloride
CID 119441427
N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119386131

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride (CID 119593032) is [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride is CC(N)C1CCCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The InChIKey is KUVWBJSXWZOGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O.2ClH/c1-10(20)11-3-2-6-24(8-11)15(26)13-9-25(23-22-13)14-5-4-12(7-21-14)16(17,18)19;;/h4-5,7,9-11H,2-3,6,8,20H2,1H3;2*1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride has a molecular weight of 441.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119593032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).