2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid

C23H34F3N3O4 — CID 171692772

IUPAC2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.C2HF3O2/c1-3-19(4-2)20(25)24-10-7-21(8-11-24)16-23(12-13-26-17-21)15-18-6-5-9-22-14-18;3-2(4,5)1(6)7/h5-6,9,14,19H,3-4,7-8,10-13,15-17H2,1-2H3;(H,6,7)
InChIKeyBHDNIYGOPXZZCS-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.59
Rot. Bonds5

About 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid

2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171692772) has the molecular formula C23H34F3N3O4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID171692772
Molecular FormulaC23H34F3N3O4
Molecular Weight473.54 g/mol
Exact Mass473.25
IUPAC Name2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.C2HF3O2/c1-3-19(4-2)20(25)24-10-7-21(8-11-24)16-23(12-13-26-17-21)15-18-6-5-9-22-14-18;3-2(4,5)1(6)7/h5-6,9,14,19H,3-4,7-8,10-13,15-17H2,1-2H3;(H,6,7)
InChIKeyBHDNIYGOPXZZCS-UHFFFAOYSA-N
XLogP3.59
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171694675
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697168
1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone
CID 97399423
morpholin-4-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97449404

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 171692772) is 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCC(CC)C(=O)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BHDNIYGOPXZZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.C2HF3O2/c1-3-19(4-2)20(25)24-10-7-21(8-11-24)16-23(12-13-26-17-21)15-18-6-5-9-22-14-18;3-2(4,5)1(6)7/h5-6,9,14,19H,3-4,7-8,10-13,15-17H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).