[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C17H26F3N5O4 — CID 155869431

IUPAC[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC12CCCN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-18-12-16-13(17-18)14(21)19-7-3-5-15(11-19)6-4-8-20(15)9-10-22-2;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7)
InChIKeyHCBLBEUVHIPAIC-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.17
Rot. Bonds4

About [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869431) has the molecular formula C17H26F3N5O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155869431
Molecular FormulaC17H26F3N5O4
Molecular Weight421.42 g/mol
Exact Mass421.19
IUPAC Name[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC12CCCN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-18-12-16-13(17-18)14(21)19-7-3-5-15(11-19)6-4-8-20(15)9-10-22-2;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7)
InChIKeyHCBLBEUVHIPAIC-UHFFFAOYSA-N
XLogP1.17
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155869431) is [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCCC12CCCN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HCBLBEUVHIPAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.C2HF3O2/c1-18-12-16-13(17-18)14(21)19-7-3-5-15(11-19)6-4-8-20(15)9-10-22-2;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7).
What are the key properties of [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).