2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione

C21H17F3N2O3 — CID 24982848

IUPAC2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)14-6-4-10-25(12-14)18(27)13-5-3-7-15(11-13)26-19(28)16-8-1-2-9-17(16)20(26)29/h1-3,5,7-9,11,14H,4,6,10,12H2
InChIKeyXUFBPJXXRDGMNY-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.90
Rot. Bonds2

About 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione

2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione (PubChem CID 24982848) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione
PubChem CID24982848
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)14-6-4-10-25(12-14)18(27)13-5-3-7-15(11-13)26-19(28)16-8-1-2-9-17(16)20(26)29/h1-3,5,7-9,11,14H,4,6,10,12H2
InChIKeyXUFBPJXXRDGMNY-UHFFFAOYSA-N
XLogP3.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione (CID 24982848) is 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione is O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione?
The InChIKey is XUFBPJXXRDGMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)14-6-4-10-25(12-14)18(27)13-5-3-7-15(11-13)26-19(28)16-8-1-2-9-17(16)20(26)29/h1-3,5,7-9,11,14H,4,6,10,12H2.
What are the key properties of 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione?
2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione has a molecular weight of 402.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 24982848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).