N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid

C18H30F3N3O3 — CID 126511796

IUPACN-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(C)=O)C1CCN(C2CC3(CCNC3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O.C2HF3O2/c1-3-19(13(2)20)14-4-8-18(9-5-14)15-10-16(11-15)6-7-17-12-16;3-2(4,5)1(6)7/h14-15,17H,3-12H2,1-2H3;(H,6,7)
InChIKeyGCOUQQXJXPUWCV-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.09
Rot. Bonds3

About N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid

N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 126511796) has the molecular formula C18H30F3N3O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID126511796
Molecular FormulaC18H30F3N3O3
Molecular Weight393.45 g/mol
Exact Mass393.22
IUPAC NameN-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(C)=O)C1CCN(C2CC3(CCNC3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O.C2HF3O2/c1-3-19(13(2)20)14-4-8-18(9-5-14)15-10-16(11-15)6-7-17-12-16;3-2(4,5)1(6)7/h14-15,17H,3-12H2,1-2H3;(H,6,7)
InChIKeyGCOUQQXJXPUWCV-UHFFFAOYSA-N
XLogP2.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid (CID 126511796) is N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid is CCN(C(C)=O)C1CCN(C2CC3(CCNC3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GCOUQQXJXPUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.C2HF3O2/c1-3-19(13(2)20)14-4-8-18(9-5-14)15-10-16(11-15)6-7-17-12-16;3-2(4,5)1(6)7/h14-15,17H,3-12H2,1-2H3;(H,6,7).
What are the key properties of N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 393.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-N-ethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126511796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).