(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 155832174

IUPAC(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-3-19-7-8-22-12-16(10-19)5-4-6-20(11-16)15(21)14-9-18(2)13-17-14;3-2(4,5)1(6)7/h9,13H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyPEQJMVJIBJYBNB-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.63
Rot. Bonds2

About (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155832174) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155832174
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-3-19-7-8-22-12-16(10-19)5-4-6-20(11-16)15(21)14-9-18(2)13-17-14;3-2(4,5)1(6)7/h9,13H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyPEQJMVJIBJYBNB-UHFFFAOYSA-N
XLogP1.63
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155832174) is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PEQJMVJIBJYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-3-19-7-8-22-12-16(10-19)5-4-6-20(11-16)15(21)14-9-18(2)13-17-14;3-2(4,5)1(6)7/h9,13H,3-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).