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

C21H26F3N3O4 — CID 118745291

IUPAC2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccccc2)CC12CCN(C(=O)CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-20-12-18(24)22(16-5-3-2-4-6-16)14-19(20)9-10-21(13-19)17(23)11-15-7-8-15;3-2(4,5)1(6)7/h2-6,15H,7-14H2,1H3;(H,6,7)
InChIKeyLESNPVCYZGAMJF-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.37
Rot. Bonds3

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

2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118745291) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118745291
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccccc2)CC12CCN(C(=O)CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-20-12-18(24)22(16-5-3-2-4-6-16)14-19(20)9-10-21(13-19)17(23)11-15-7-8-15;3-2(4,5)1(6)7/h2-6,15H,7-14H2,1H3;(H,6,7)
InChIKeyLESNPVCYZGAMJF-UHFFFAOYSA-N
XLogP2.37
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118745291) is 2-(2-cyclopropylacetyl)-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-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2ccccc2)CC12CCN(C(=O)CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is LESNPVCYZGAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-20-12-18(24)22(16-5-3-2-4-6-16)14-19(20)9-10-21(13-19)17(23)11-15-7-8-15;3-2(4,5)1(6)7/h2-6,15H,7-14H2,1H3;(H,6,7).
What are the key properties of 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).