9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C21H22F4N4O5 — CID 155835268

IUPAC9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC3(C2)CN(c2cccc(F)c2)C(=O)CN3C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN4O3.C2HF3O2/c1-13-8-16(21-27-13)18(26)23-7-6-19(11-23)12-24(17(25)10-22(19)2)15-5-3-4-14(20)9-15;3-2(4,5)1(6)7/h3-5,8-9H,6-7,10-12H2,1-2H3;(H,6,7)
InChIKeyKSRNXFZBCPTDAD-UHFFFAOYSA-N
MW486.42 g/mol
LogP2.32
Rot. Bonds2

About 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155835268) has the molecular formula C21H22F4N4O5 and a molecular weight of 486.42 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155835268
Molecular FormulaC21H22F4N4O5
Molecular Weight486.42 g/mol
Exact Mass486.15
IUPAC Name9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC3(C2)CN(c2cccc(F)c2)C(=O)CN3C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN4O3.C2HF3O2/c1-13-8-16(21-27-13)18(26)23-7-6-19(11-23)12-24(17(25)10-22(19)2)15-5-3-4-14(20)9-15;3-2(4,5)1(6)7/h3-5,8-9H,6-7,10-12H2,1-2H3;(H,6,7)
InChIKeyKSRNXFZBCPTDAD-UHFFFAOYSA-N
XLogP2.32
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5R)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373555
9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155854451
9-(3-fluorophenyl)-2-(furan-2-carbonyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131657226
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155857624
(5R)-9-(3-fluorophenyl)-6-methyl-2-(naphthalene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373560
2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155862799
2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155862762
2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171687921
2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843920
2-(furan-2-carbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155849366
2-benzoyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638275

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155835268) is 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCC3(C2)CN(c2cccc(F)c2)C(=O)CN3C)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is KSRNXFZBCPTDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3.C2HF3O2/c1-13-8-16(21-27-13)18(26)23-7-6-19(11-23)12-24(17(25)10-22(19)2)15-5-3-4-14(20)9-15;3-2(4,5)1(6)7/h3-5,8-9H,6-7,10-12H2,1-2H3;(H,6,7).
What are the key properties of 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 486.42 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).