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

C23H26F6N6O4 — CID 154924540

IUPAC4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cc2cn(CC3CCN(Cc4cnc[nH]4)CC3)nn2)cc1
InChIInChI=1S/C19H24N6.2C2HF3O2/c1-2-4-16(5-3-1)10-18-14-25(23-22-18)12-17-6-8-24(9-7-17)13-19-11-20-15-21-19;2*3-2(4,5)1(6)7/h1-5,11,14-15,17H,6-10,12-13H2,(H,20,21);2*(H,6,7)
InChIKeyPFMMVFKXMYUPKW-UHFFFAOYSA-N
MW564.49 g/mol
LogP3.77
Rot. Bonds6

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

4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924540) has the molecular formula C23H26F6N6O4 and a molecular weight of 564.49 g/mol. Its IUPAC name is 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924540
Molecular FormulaC23H26F6N6O4
Molecular Weight564.49 g/mol
Exact Mass564.19
IUPAC Name4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cc2cn(CC3CCN(Cc4cnc[nH]4)CC3)nn2)cc1
InChIInChI=1S/C19H24N6.2C2HF3O2/c1-2-4-16(5-3-1)10-18-14-25(23-22-18)12-17-6-8-24(9-7-17)13-19-11-20-15-21-19;2*3-2(4,5)1(6)7/h1-5,11,14-15,17H,6-10,12-13H2,(H,20,21);2*(H,6,7)
InChIKeyPFMMVFKXMYUPKW-UHFFFAOYSA-N
XLogP3.77
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1E,3E)-4-[1-[5-(1H-imidazol-5-yl)pentyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 156016941
4-[(1E,3E)-4-[1-[3-[2-(1H-imidazol-5-yl)ethylamino]propyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
CID 156010536
4-[(1E,3E)-4-[1-[3-(1H-imidazol-5-yl)propyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 156011442
4-[(1E,3E)-4-[1-[4-(1H-imidazol-5-yl)butyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 156013895
4-[(1E,3E)-4-[1-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 156015837
1-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 168297742
(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine
CID 29170110
7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746249
1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(1H-imidazol-5-yl)piperidine
CID 9883201
5-phenyl-1H-imidazole;2,2,2-trifluoroacetic acid
CID 23116810
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide
CID 52940820
5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid
CID 66820357

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154924540) is 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cc2cn(CC3CCN(Cc4cnc[nH]4)CC3)nn2)cc1.
What is the InChIKey of 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PFMMVFKXMYUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6.2C2HF3O2/c1-2-4-16(5-3-1)10-18-14-25(23-22-18)12-17-6-8-24(9-7-17)13-19-11-20-15-21-19;2*3-2(4,5)1(6)7/h1-5,11,14-15,17H,6-10,12-13H2,(H,20,21);2*(H,6,7).
What are the key properties of 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).