[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 118742579

IUPAC[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19-14-18-12-15(19)16(22)21-7-3-4-17(13-21)5-8-20(9-6-17)10-11-23-2;3-2(4,5)1(6)7/h12,14H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyLNTHRTYQODQMRH-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.02
Rot. Bonds4

About [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742579) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742579
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19-14-18-12-15(19)16(22)21-7-3-4-17(13-21)5-8-20(9-6-17)10-11-23-2;3-2(4,5)1(6)7/h12,14H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyLNTHRTYQODQMRH-UHFFFAOYSA-N
XLogP2.02
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742579) is [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LNTHRTYQODQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-19-14-18-12-15(19)16(22)21-7-3-4-17(13-21)5-8-20(9-6-17)10-11-23-2;3-2(4,5)1(6)7/h12,14H,3-11,13H2,1-2H3;(H,6,7).
What are the key properties of [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).