(1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C17H23F3N6O3 — CID 154890013

IUPAC(1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCCc1cn(C2CCN(C(=O)c3nccn3C)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-3-4-12-11-21(18-17-12)13-5-8-20(9-6-13)15(22)14-16-7-10-19(14)2;3-2(4,5)1(6)7/h7,10-11,13H,3-6,8-9H2,1-2H3;(H,6,7)
InChIKeyTWGNMDUQFDTHLC-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.07
Rot. Bonds4

About (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154890013) has the molecular formula C17H23F3N6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154890013
Molecular FormulaC17H23F3N6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name(1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCCc1cn(C2CCN(C(=O)c3nccn3C)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-3-4-12-11-21(18-17-12)13-5-8-20(9-6-13)15(22)14-16-7-10-19(14)2;3-2(4,5)1(6)7/h7,10-11,13H,3-6,8-9H2,1-2H3;(H,6,7)
InChIKeyTWGNMDUQFDTHLC-UHFFFAOYSA-N
XLogP2.07
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-Cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 154885145
3-[(4-Cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154888826
4-(4-Cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154925213
[4-[(4-Cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171321194
1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine trifluoroacetate
CID 28785593
4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidine trifluoroacetate
CID 29255005
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-[(2-methyl-1H-imidazol-1-yl)acetyl]piperidine trifluoroacetate
CID 30881387
1-[4-(4-Butyltriazol-1-yl)piperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 46995288
N-methyl-N-[[6-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]pyrazin-2-yl]methyl]acetamide
CID 110271954
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
CID 137971148
1-[2-[[1-(2-Hydroxyethyl)triazol-4-yl]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 166319003

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154890013) is (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CCCc1cn(C2CCN(C(=O)c3nccn3C)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is TWGNMDUQFDTHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.C2HF3O2/c1-3-4-12-11-21(18-17-12)13-5-8-20(9-6-13)15(22)14-16-7-10-19(14)2;3-2(4,5)1(6)7/h7,10-11,13H,3-6,8-9H2,1-2H3;(H,6,7).
What are the key properties of (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-(4-propyltriazol-1-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).