4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid

C20H23F3N6O3 — CID 154887955

IUPAC4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCC(n4cc(C5CC5)nn4)CC3)o2)[nH]n1
InChIInChI=1S/C18H22N6O.C2HF3O2/c1-2-13(1)17-12-24(22-21-17)14-6-9-23(10-7-14)11-15-3-4-18(25-15)16-5-8-19-20-16;3-2(4,5)1(6)7/h3-5,8,12-14H,1-2,6-7,9-11H2,(H,19,20);(H,6,7)
InChIKeyGNVZTAABRMXYTP-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.61
Rot. Bonds5

About 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid

4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154887955) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID154887955
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCC(n4cc(C5CC5)nn4)CC3)o2)[nH]n1
InChIInChI=1S/C18H22N6O.C2HF3O2/c1-2-13(1)17-12-24(22-21-17)14-6-9-23(10-7-14)11-15-3-4-18(25-15)16-5-8-19-20-16;3-2(4,5)1(6)7/h3-5,8,12-14H,1-2,6-7,9-11H2,(H,19,20);(H,6,7)
InChIKeyGNVZTAABRMXYTP-UHFFFAOYSA-N
XLogP3.61
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 154887955) is 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCC(n4cc(C5CC5)nn4)CC3)o2)[nH]n1.
What is the InChIKey of 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is GNVZTAABRMXYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.C2HF3O2/c1-2-13(1)17-12-24(22-21-17)14-6-9-23(10-7-14)11-15-3-4-18(25-15)16-5-8-19-20-16;3-2(4,5)1(6)7/h3-5,8,12-14H,1-2,6-7,9-11H2,(H,19,20);(H,6,7).
What are the key properties of 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid?
4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 452.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).