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

C16H21Cl2F3N6O — CID 119395099

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl
InChIInChI=1S/C16H19F3N6O.2ClH/c1-20-7-11-3-2-6-24(9-11)15(26)13-10-25(23-22-13)14-5-4-12(8-21-14)16(17,18)19;;/h4-5,8,10-11,20H,2-3,6-7,9H2,1H3;2*1H
InChIKeyFGTBKRNBEJQMNM-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.60
Rot. Bonds4

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

[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride (PubChem CID 119395099) has the molecular formula C16H21Cl2F3N6O and a molecular weight of 441.29 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
PubChem CID119395099
Molecular FormulaC16H21Cl2F3N6O
Molecular Weight441.29 g/mol
Exact Mass440.11
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl
InChIInChI=1S/C16H19F3N6O.2ClH/c1-20-7-11-3-2-6-24(9-11)15(26)13-10-25(23-22-13)14-5-4-12(8-21-14)16(17,18)19;;/h4-5,8,10-11,20H,2-3,6-7,9H2,1H3;2*1H
InChIKeyFGTBKRNBEJQMNM-UHFFFAOYSA-N
XLogP2.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119593032
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;dihydrochloride
CID 119464987
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
4-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperazin-1-yl]benzamide
CID 86969216
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119572533
6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514733
[(3S)-3-(methylaminomethyl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 124628255
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
CID 119362390
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride (CID 119395099) is [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride is CNCC1CCCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The InChIKey is FGTBKRNBEJQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O.2ClH/c1-20-7-11-3-2-6-24(9-11)15(26)13-10-25(23-22-13)14-5-4-12(8-21-14)16(17,18)19;;/h4-5,8,10-11,20H,2-3,6-7,9H2,1H3;2*1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride has a molecular weight of 441.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119395099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).