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

C22H26F3NO3 — CID 58481444

IUPAC4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(F)(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C22H26F3NO3/c1-12-8-13(2)18(14(3)9-12)19-17(27)11-16(20(19)28)10-15-4-6-26(7-5-15)21(29)22(23,24)25/h8-9,15-16,19H,4-7,10-11H2,1-3H3
InChIKeyJCXXNCFNCIVREP-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.04
Rot. Bonds3

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

4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481444) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481444
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(F)(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C22H26F3NO3/c1-12-8-13(2)18(14(3)9-12)19-17(27)11-16(20(19)28)10-15-4-6-26(7-5-15)21(29)22(23,24)25/h8-9,15-16,19H,4-7,10-11H2,1-3H3
InChIKeyJCXXNCFNCIVREP-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.04
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)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481444) is 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-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)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is JCXXNCFNCIVREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-12-8-13(2)18(14(3)9-12)19-17(27)11-16(20(19)28)10-15-4-6-26(7-5-15)21(29)22(23,24)25/h8-9,15-16,19H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 409.45 g/mol, XLogP of 4.04, 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)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).