1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid

C19H27F3N2O4 — CID 155847726

IUPAC1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCCC12CCCN(Cc1ccc(C)o1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-14-6-7-16(21-14)12-18-10-5-9-17(13-18)8-3-4-11-19(17)15(2)20;3-2(4,5)1(6)7/h6-7H,3-5,8-13H2,1-2H3;(H,6,7)
InChIKeyZAFXQTPEJMCCCX-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.59
Rot. Bonds2

About 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847726) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155847726
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCCC12CCCN(Cc1ccc(C)o1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-14-6-7-16(21-14)12-18-10-5-9-17(13-18)8-3-4-11-19(17)15(2)20;3-2(4,5)1(6)7/h6-7H,3-5,8-13H2,1-2H3;(H,6,7)
InChIKeyZAFXQTPEJMCCCX-UHFFFAOYSA-N
XLogP3.59
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-1-methyl-8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one
CID 97373223
(5S)-2,9-bis[(5-methylfuran-2-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 97482941
2-[(5-methylfuran-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155840498
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696831
10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825045
2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155833051
7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155839865

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155847726) is 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCCCC12CCCN(Cc1ccc(C)o1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZAFXQTPEJMCCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C2HF3O2/c1-14-6-7-16(21-14)12-18-10-5-9-17(13-18)8-3-4-11-19(17)15(2)20;3-2(4,5)1(6)7/h6-7H,3-5,8-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(5-methylfuran-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).