4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N6O4 — CID 154891457

IUPAC4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncc(CN2CCC(Cn3cc(C4CCCC4)nn3)CC2)n1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6.2C2HF3O2/c1-15-20-11-18(23(15)2)13-24-9-7-16(8-10-24)12-25-14-19(21-22-25)17-5-3-4-6-17;2*3-2(4,5)1(6)7/h11,14,16-17H,3-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyMSTQACFURSGBQP-UHFFFAOYSA-N
MW570.54 g/mol
LogP4.16
Rot. Bonds5

About 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)

4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891457) has the molecular formula C23H32F6N6O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891457
Molecular FormulaC23H32F6N6O4
Molecular Weight570.54 g/mol
Exact Mass570.24
IUPAC Name4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncc(CN2CCC(Cn3cc(C4CCCC4)nn3)CC2)n1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6.2C2HF3O2/c1-15-20-11-18(23(15)2)13-24-9-7-16(8-10-24)12-25-14-19(21-22-25)17-5-3-4-6-17;2*3-2(4,5)1(6)7/h11,14,16-17H,3-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyMSTQACFURSGBQP-UHFFFAOYSA-N
XLogP4.16
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(cyclohexylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743083
7-(cyclopentylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743090
1-[4-(4-Cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 154885145
3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887073
4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887220
4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154888050
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
4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidine
CID 29124108

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154891457) is 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is Cc1ncc(CN2CCC(Cn3cc(C4CCCC4)nn3)CC2)n1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MSTQACFURSGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.2C2HF3O2/c1-15-20-11-18(23(15)2)13-24-9-7-16(8-10-24)12-25-14-19(21-22-25)17-5-3-4-6-17;2*3-2(4,5)1(6)7/h11,14,16-17H,3-10,12-13H2,1-2H3;2*(H,6,7).
What are the key properties of 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).