2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C21H27F7N4O6 — CID 118746335

IUPAC2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCOC2(CCCN(c3ncccc3F)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O2.2C2HF3O2/c1-20(2)11-15(23)21-9-10-24-17(12-21)6-4-8-22(13-17)16-14(18)5-3-7-19-16;2*3-2(4,5)1(6)7/h3,5,7H,4,6,8-13H2,1-2H3;2*(H,6,7)
InChIKeyVHPCZNOOKBNYJF-UHFFFAOYSA-N
MW564.46 g/mol
LogP2.25
Rot. Bonds3

About 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746335) has the molecular formula C21H27F7N4O6 and a molecular weight of 564.46 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746335
Molecular FormulaC21H27F7N4O6
Molecular Weight564.46 g/mol
Exact Mass564.18
IUPAC Name2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCOC2(CCCN(c3ncccc3F)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O2.2C2HF3O2/c1-20(2)11-15(23)21-9-10-24-17(12-21)6-4-8-22(13-17)16-14(18)5-3-7-19-16;2*3-2(4,5)1(6)7/h3,5,7H,4,6,8-13H2,1-2H3;2*(H,6,7)
InChIKeyVHPCZNOOKBNYJF-UHFFFAOYSA-N
XLogP2.25
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746335) is 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CCOC2(CCCN(c3ncccc3F)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VHPCZNOOKBNYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2.2C2HF3O2/c1-20(2)11-15(23)21-9-10-24-17(12-21)6-4-8-22(13-17)16-14(18)5-3-7-19-16;2*3-2(4,5)1(6)7/h3,5,7H,4,6,8-13H2,1-2H3;2*(H,6,7).
What are the key properties of 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).