(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 118742793

IUPAC(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC12CCN(C(=O)c1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-19-9-4-5-15(19)6-10-18(11-7-15)14(20)13-16-8-12-17(13)2;3-2(4,5)1(6)7/h8,12H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyMYSWQCSYQKNTPP-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.14
Rot. Bonds2

About (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742793) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742793
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC12CCN(C(=O)c1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-19-9-4-5-15(19)6-10-18(11-7-15)14(20)13-16-8-12-17(13)2;3-2(4,5)1(6)7/h8,12H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyMYSWQCSYQKNTPP-UHFFFAOYSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742793) is (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCCC12CCN(C(=O)c1nccn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MYSWQCSYQKNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-3-19-9-4-5-15(19)6-10-18(11-7-15)14(20)13-16-8-12-17(13)2;3-2(4,5)1(6)7/h8,12H,3-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).