1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C18H27F3N4O3 — CID 155854865

IUPAC1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCCC12CCCN(Cc1cncn1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-3-20-15(21)6-4-7-16(20)8-5-9-19(12-16)11-14-10-17-13-18(14)2;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyZSPXDAXSNBIUSA-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.42
Rot. Bonds3

About 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155854865) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155854865
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCCC12CCCN(Cc1cncn1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-3-20-15(21)6-4-7-16(20)8-5-9-19(12-16)11-14-10-17-13-18(14)2;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyZSPXDAXSNBIUSA-UHFFFAOYSA-N
XLogP2.42
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155854865) is 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCN1C(=O)CCCC12CCCN(Cc1cncn1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZSPXDAXSNBIUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-3-20-15(21)6-4-7-16(20)8-5-9-19(12-16)11-14-10-17-13-18(14)2;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).