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

C20H26F6N6O4 — CID 154925213

IUPAC4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cncc1CN1CCC(n2cc(C3CC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.2C2HF3O2/c1-2-21-12-17-9-15(21)10-20-7-5-14(6-8-20)22-11-16(18-19-22)13-3-4-13;2*3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;2*(H,6,7)
InChIKeyGWLCOIKFJQRIFF-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.48
Rot. Bonds5

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

4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154925213) has the molecular formula C20H26F6N6O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154925213
Molecular FormulaC20H26F6N6O4
Molecular Weight528.45 g/mol
Exact Mass528.19
IUPAC Name4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cncc1CN1CCC(n2cc(C3CC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.2C2HF3O2/c1-2-21-12-17-9-15(21)10-20-7-5-14(6-8-20)22-11-16(18-19-22)13-3-4-13;2*3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;2*(H,6,7)
InChIKeyGWLCOIKFJQRIFF-UHFFFAOYSA-N
XLogP3.48
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154925213) is 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is CCn1cncc1CN1CCC(n2cc(C3CC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GWLCOIKFJQRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.2C2HF3O2/c1-2-21-12-17-9-15(21)10-20-7-5-14(6-8-20)22-11-16(18-19-22)13-3-4-13;2*3-2(4,5)1(6)7/h9,11-14H,2-8,10H2,1H3;2*(H,6,7).
What are the key properties of 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154925213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).