4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C22H28F3N5O3 — CID 167808828

IUPAC4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-n2ccnc2C)ccc1CNC1C(=O)NCC12CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.C2HF3O2/c1-14-11-17(25-10-9-22-15(25)2)4-3-16(14)12-23-18-19(26)24-13-20(18)5-7-21-8-6-20;3-2(4,5)1(6)7/h3-4,9-11,18,21,23H,5-8,12-13H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyVTWCCWNIOUBEOO-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.08
Rot. Bonds4

About 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 167808828) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID167808828
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-n2ccnc2C)ccc1CNC1C(=O)NCC12CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.C2HF3O2/c1-14-11-17(25-10-9-22-15(25)2)4-3-16(14)12-23-18-19(26)24-13-20(18)5-7-21-8-6-20;3-2(4,5)1(6)7/h3-4,9-11,18,21,23H,5-8,12-13H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyVTWCCWNIOUBEOO-UHFFFAOYSA-N
XLogP2.08
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 167808828) is 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is Cc1cc(-n2ccnc2C)ccc1CNC1C(=O)NCC12CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is VTWCCWNIOUBEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.C2HF3O2/c1-14-11-17(25-10-9-22-15(25)2)4-3-16(14)12-23-18-19(26)24-13-20(18)5-7-21-8-6-20;3-2(4,5)1(6)7/h3-4,9-11,18,21,23H,5-8,12-13H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167808828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).