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

C22H30F6N6O4 — CID 154888826

IUPAC3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCCC(Cn2cc(C3CCCC3)nn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-22-10-8-19-18(22)14-23-9-4-5-15(11-23)12-24-13-17(20-21-24)16-6-2-3-7-16;2*3-2(4,5)1(6)7/h8,10,13,15-16H,2-7,9,11-12,14H2,1H3;2*(H,6,7)
InChIKeyMSPPKNICBJECCK-UHFFFAOYSA-N
MW556.51 g/mol
LogP3.85
Rot. Bonds5

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

3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888826) has the molecular formula C22H30F6N6O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888826
Molecular FormulaC22H30F6N6O4
Molecular Weight556.51 g/mol
Exact Mass556.22
IUPAC Name3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCCC(Cn2cc(C3CCCC3)nn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-22-10-8-19-18(22)14-23-9-4-5-15(11-23)12-24-13-17(20-21-24)16-6-2-3-7-16;2*3-2(4,5)1(6)7/h8,10,13,15-16H,2-7,9,11-12,14H2,1H3;2*(H,6,7)
InChIKeyMSPPKNICBJECCK-UHFFFAOYSA-N
XLogP3.85
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154888826) is 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCCC(Cn2cc(C3CCCC3)nn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MSPPKNICBJECCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.2C2HF3O2/c1-22-10-8-19-18(22)14-23-9-4-5-15(11-23)12-24-13-17(20-21-24)16-6-2-3-7-16;2*3-2(4,5)1(6)7/h8,10,13,15-16H,2-7,9,11-12,14H2,1H3;2*(H,6,7).
What are the key properties of 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentyltriazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).