4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N6O5 — CID 154924728

IUPAC4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cn(CC2CCN(Cc3ncc(C)[nH]3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N6O.2C2HF3O2/c1-12-7-16-15(17-12)10-20-5-3-13(4-6-20)8-21-9-14(11-22-2)18-19-21;2*3-2(4,5)1(6)7/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,16,17);2*(H,6,7)
InChIKeyHPJQENJZVZNVCR-UHFFFAOYSA-N
MW532.44 g/mol
LogP2.63
Rot. Bonds6

About 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)

4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924728) has the molecular formula C19H26F6N6O5 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924728
Molecular FormulaC19H26F6N6O5
Molecular Weight532.44 g/mol
Exact Mass532.19
IUPAC Name4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cn(CC2CCN(Cc3ncc(C)[nH]3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N6O.2C2HF3O2/c1-12-7-16-15(17-12)10-20-5-3-13(4-6-20)8-21-9-14(11-22-2)18-19-21;2*3-2(4,5)1(6)7/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,16,17);2*(H,6,7)
InChIKeyHPJQENJZVZNVCR-UHFFFAOYSA-N
XLogP2.63
TPSA146.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 28737834
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154886114
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 154924797
3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154889122
(3S)-1-[(4-fluorophenyl)methyl]-3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidine
CID 31135460
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 31126037
6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 154888984

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154924728) is 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is COCc1cn(CC2CCN(Cc3ncc(C)[nH]3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HPJQENJZVZNVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O.2C2HF3O2/c1-12-7-16-15(17-12)10-20-5-3-13(4-6-20)8-21-9-14(11-22-2)18-19-21;2*3-2(4,5)1(6)7/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,16,17);2*(H,6,7).
What are the key properties of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).