2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C23H17F4N3O3 — CID 11532681

IUPAC2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccccc1Nc1cccc2c1CNC2=O
InChIInChI=1S/C23H17F4N3O3/c24-22(25)23(26,27)33-14-6-3-5-13(11-14)29-21(32)16-7-1-2-9-18(16)30-19-10-4-8-15-17(19)12-28-20(15)31/h1-11,22,30H,12H2,(H,28,31)(H,29,32)
InChIKeyFLQJLRKWHOQDDX-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.16
Rot. Bonds7

About 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 11532681) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID11532681
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC Name2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccccc1Nc1cccc2c1CNC2=O
InChIInChI=1S/C23H17F4N3O3/c24-22(25)23(26,27)33-14-6-3-5-13(11-14)29-21(32)16-7-1-2-9-18(16)30-19-10-4-8-15-17(19)12-28-20(15)31/h1-11,22,30H,12H2,(H,28,31)(H,29,32)
InChIKeyFLQJLRKWHOQDDX-UHFFFAOYSA-N
XLogP5.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 11532681) is 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is O=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccccc1Nc1cccc2c1CNC2=O.
What is the InChIKey of 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is FLQJLRKWHOQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O3/c24-22(25)23(26,27)33-14-6-3-5-13(11-14)29-21(32)16-7-1-2-9-18(16)30-19-10-4-8-15-17(19)12-28-20(15)31/h1-11,22,30H,12H2,(H,28,31)(H,29,32).
What are the key properties of 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 459.40 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 11532681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).