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

C23H32F6N6O4 — CID 154887220

IUPAC4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1[nH]cnc1CN1CCC(n2cc(CC3CCCCC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6.2C2HF3O2/c1-15-19(21-14-20-15)13-24-9-7-18(8-10-24)25-12-17(22-23-25)11-16-5-3-2-4-6-16;2*3-2(4,5)1(6)7/h12,14,16,18H,2-11,13H2,1H3,(H,20,21);2*(H,6,7)
InChIKeyFQQDIVOEJMZLKA-UHFFFAOYSA-N
MW570.54 g/mol
LogP4.54
Rot. Bonds5

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

4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887220) has the molecular formula C23H32F6N6O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887220
Molecular FormulaC23H32F6N6O4
Molecular Weight570.54 g/mol
Exact Mass570.24
IUPAC Name4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1[nH]cnc1CN1CCC(n2cc(CC3CCCCC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6.2C2HF3O2/c1-15-19(21-14-20-15)13-24-9-7-18(8-10-24)25-12-17(22-23-25)11-16-5-3-2-4-6-16;2*3-2(4,5)1(6)7/h12,14,16,18H,2-11,13H2,1H3,(H,20,21);2*(H,6,7)
InChIKeyFQQDIVOEJMZLKA-UHFFFAOYSA-N
XLogP4.54
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate
CID 44561659
1-(1H-imidazol-5-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate
CID 44561992
3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887073
[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 154887451
4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154888050
[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889330
(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 154890007
4-[(4-Cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891457
1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154891518
4-[(4-benzyltriazol-1-yl)methyl]-1-(1H-imidazol-5-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154924540
4-(4-Cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154925213
4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
CID 31017893

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154887220) is 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is Cc1[nH]cnc1CN1CCC(n2cc(CC3CCCCC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FQQDIVOEJMZLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.2C2HF3O2/c1-15-19(21-14-20-15)13-24-9-7-18(8-10-24)25-12-17(22-23-25)11-16-5-3-2-4-6-16;2*3-2(4,5)1(6)7/h12,14,16,18H,2-11,13H2,1H3,(H,20,21);2*(H,6,7).
What are the key properties of 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).