3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N6O4 — CID 154887073

IUPAC3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c[nH]c(CN2CCCC(Cn3cc(C4CCCCC4)nn3)C2)n1
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-2-6-16(7-3-1)17-13-24(22-21-17)12-15-5-4-10-23(11-15)14-18-19-8-9-20-18;2*3-2(4,5)1(6)7/h8-9,13,15-16H,1-7,10-12,14H2,(H,19,20);2*(H,6,7)
InChIKeyOWTIMXUAQITOGM-UHFFFAOYSA-N
MW556.51 g/mol
LogP4.23
Rot. Bonds5

About 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887073) has the molecular formula C22H30F6N6O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887073
Molecular FormulaC22H30F6N6O4
Molecular Weight556.51 g/mol
Exact Mass556.22
IUPAC Name3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c[nH]c(CN2CCCC(Cn3cc(C4CCCCC4)nn3)C2)n1
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-2-6-16(7-3-1)17-13-24(22-21-17)12-15-5-4-10-23(11-15)14-18-19-8-9-20-18;2*3-2(4,5)1(6)7/h8-9,13,15-16H,1-7,10-12,14H2,(H,19,20);2*(H,6,7)
InChIKeyOWTIMXUAQITOGM-UHFFFAOYSA-N
XLogP4.23
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine
CID 29170107
5-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 97217770
[1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889604
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198
4-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidine
CID 124961155
[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
CID 146153493
[1-(1H-imidazol-2-ylmethyl)azetidin-3-yl]methanol
CID 130604179
N-cycloheptyl-4-[(4-cyclopropyltriazol-1-yl)methyl]piperidine-1-carboxamide
CID 46999186
(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine
CID 95542964
[1-[[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 28737834
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
4-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-5-methylsulfonylthiadiazole
CID 110237156

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154887073) is 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c[nH]c(CN2CCCC(Cn3cc(C4CCCCC4)nn3)C2)n1.
What is the InChIKey of 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OWTIMXUAQITOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.2C2HF3O2/c1-2-6-16(7-3-1)17-13-24(22-21-17)12-15-5-4-10-23(11-15)14-18-19-8-9-20-18;2*3-2(4,5)1(6)7/h8-9,13,15-16H,1-7,10-12,14H2,(H,19,20);2*(H,6,7).
What are the key properties of 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).