4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C21H24F3NO3 — CID 58481492

IUPAC4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(F)(F)F)C3)C2=O)c(C)c1
InChIInChI=1S/C21H24F3NO3/c1-11-6-12(2)17(13(3)7-11)18-16(26)9-15(19(18)27)8-14-4-5-25(10-14)20(28)21(22,23)24/h6-7,14-15,18H,4-5,8-10H2,1-3H3
InChIKeyBJWJNHNPBSYOHL-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.65
Rot. Bonds3

About 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481492) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481492
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(F)(F)F)C3)C2=O)c(C)c1
InChIInChI=1S/C21H24F3NO3/c1-11-6-12(2)17(13(3)7-11)18-16(26)9-15(19(18)27)8-14-4-5-25(10-14)20(28)21(22,23)24/h6-7,14-15,18H,4-5,8-10H2,1-3H3
InChIKeyBJWJNHNPBSYOHL-UHFFFAOYSA-N
XLogP3.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481492) is 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(F)(F)F)C3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is BJWJNHNPBSYOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-11-6-12(2)17(13(3)7-11)18-16(26)9-15(19(18)27)8-14-4-5-25(10-14)20(28)21(22,23)24/h6-7,14-15,18H,4-5,8-10H2,1-3H3.
What are the key properties of 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 395.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).