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

C19H29F3N4O3 — CID 118742589

IUPAC(3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)20-9-6-17(7-10-20)5-4-8-21(12-17)16(22)15-11-18-13-19(15)3;3-2(4,5)1(6)7/h11,13-14H,4-10,12H2,1-3H3;(H,6,7)
InChIKeyUMVMLKXVOUHFMR-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.78
Rot. Bonds2

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

(3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742589) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742589
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name(3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)20-9-6-17(7-10-20)5-4-8-21(12-17)16(22)15-11-18-13-19(15)3;3-2(4,5)1(6)7/h11,13-14H,4-10,12H2,1-3H3;(H,6,7)
InChIKeyUMVMLKXVOUHFMR-UHFFFAOYSA-N
XLogP2.78
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742589) is (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CCCN(C(=O)c3cncn3C)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UMVMLKXVOUHFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.C2HF3O2/c1-14(2)20-9-6-17(7-10-20)5-4-8-21(12-17)16(22)15-11-18-13-19(15)3;3-2(4,5)1(6)7/h11,13-14H,4-10,12H2,1-3H3;(H,6,7).
What are the key properties of (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
(3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).