2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N6O5 — CID 86711256

IUPAC2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nn(-c2noc(C3CCN(CCN)CC3)n2)c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-12-14-4-2-3-5-15(14)23(20-12)17-19-16(24-21-17)13-6-9-22(10-7-13)11-8-18;2*3-2(4,5)1(6)7/h2-5,13H,6-11,18H2,1H3;2*(H,6,7)
InChIKeyLNAFWMYOXVWQGB-UHFFFAOYSA-N
MW554.45 g/mol
LogP3.12
Rot. Bonds4

About 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86711256) has the molecular formula C21H24F6N6O5 and a molecular weight of 554.45 g/mol. Its IUPAC name is 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86711256
Molecular FormulaC21H24F6N6O5
Molecular Weight554.45 g/mol
Exact Mass554.17
IUPAC Name2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nn(-c2noc(C3CCN(CCN)CC3)n2)c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-12-14-4-2-3-5-15(14)23(20-12)17-19-16(24-21-17)13-6-9-22(10-7-13)11-8-18;2*3-2(4,5)1(6)7/h2-5,13H,6-11,18H2,1H3;2*(H,6,7)
InChIKeyLNAFWMYOXVWQGB-UHFFFAOYSA-N
XLogP3.12
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 86711256) is 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1nn(-c2noc(C3CCN(CCN)CC3)n2)c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LNAFWMYOXVWQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.2C2HF3O2/c1-12-14-4-2-3-5-15(14)23(20-12)17-19-16(24-21-17)13-6-9-22(10-7-13)11-8-18;2*3-2(4,5)1(6)7/h2-5,13H,6-11,18H2,1H3;2*(H,6,7).
What are the key properties of 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86711256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).