2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C22H30F3N3O4 — CID 118745518

IUPAC2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)N1CCC2(C1)CN(c1ccccc1)C(=O)CN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2.C2HF3O2/c1-4-16(5-2)19(25)22-12-11-20(14-22)15-23(18(24)13-21(20)3)17-9-7-6-8-10-17;3-2(4,5)1(6)7/h6-10,16H,4-5,11-15H2,1-3H3;(H,6,7)
InChIKeyIFBGQTZJSMXVOH-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.01
Rot. Bonds4

About 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118745518) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118745518
Molecular FormulaC22H30F3N3O4
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Name2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)N1CCC2(C1)CN(c1ccccc1)C(=O)CN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2.C2HF3O2/c1-4-16(5-2)19(25)22-12-11-20(14-22)15-23(18(24)13-21(20)3)17-9-7-6-8-10-17;3-2(4,5)1(6)7/h6-10,16H,4-5,11-15H2,1-3H3;(H,6,7)
InChIKeyIFBGQTZJSMXVOH-UHFFFAOYSA-N
XLogP3.01
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118745518) is 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CCC(CC)C(=O)N1CCC2(C1)CN(c1ccccc1)C(=O)CN2C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is IFBGQTZJSMXVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C2HF3O2/c1-4-16(5-2)19(25)22-12-11-20(14-22)15-23(18(24)13-21(20)3)17-9-7-6-8-10-17;3-2(4,5)1(6)7/h6-10,16H,4-5,11-15H2,1-3H3;(H,6,7).
What are the key properties of 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).