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

C17H25F3N4O3 — CID 118742580

IUPAC(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-17-8-5-15(6-9-17)4-3-7-19(11-15)14(20)13-10-16-12-18(13)2;3-2(4,5)1(6)7/h10,12H,3-9,11H2,1-2H3;(H,6,7)
InChIKeyPQBGSKQWFZQAHT-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.00
Rot. Bonds1

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

(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742580) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742580
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-17-8-5-15(6-9-17)4-3-7-19(11-15)14(20)13-10-16-12-18(13)2;3-2(4,5)1(6)7/h10,12H,3-9,11H2,1-2H3;(H,6,7)
InChIKeyPQBGSKQWFZQAHT-UHFFFAOYSA-N
XLogP2.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742580) is (9-methyl-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-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PQBGSKQWFZQAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-17-8-5-15(6-9-17)4-3-7-19(11-15)14(20)13-10-16-12-18(13)2;3-2(4,5)1(6)7/h10,12H,3-9,11H2,1-2H3;(H,6,7).
What are the key properties of (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).