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

C23H27F4NO3 — CID 58481433

IUPAC4-[[1-(2,2,3,3-tetrafluoropropanoyl)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)C(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C23H27F4NO3/c1-12-8-13(2)18(14(3)9-12)19-17(29)11-16(20(19)30)10-15-4-6-28(7-5-15)22(31)23(26,27)21(24)25/h8-9,15-16,19,21H,4-7,10-11H2,1-3H3
InChIKeyDVPSWFHOASFOLZ-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.38
Rot. Bonds5

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

4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481433) has the molecular formula C23H27F4NO3 and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481433
Molecular FormulaC23H27F4NO3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC Name4-[[1-(2,2,3,3-tetrafluoropropanoyl)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)C(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C23H27F4NO3/c1-12-8-13(2)18(14(3)9-12)19-17(29)11-16(20(19)30)10-15-4-6-28(7-5-15)22(31)23(26,27)21(24)25/h8-9,15-16,19,21H,4-7,10-11H2,1-3H3
InChIKeyDVPSWFHOASFOLZ-UHFFFAOYSA-N
XLogP4.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481433) is 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(2,2,3,3-tetrafluoropropanoyl)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)C(F)F)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is DVPSWFHOASFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4NO3/c1-12-8-13(2)18(14(3)9-12)19-17(29)11-16(20(19)30)10-15-4-6-28(7-5-15)22(31)23(26,27)21(24)25/h8-9,15-16,19,21H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 441.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).