2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one

C23H23F4NO3 — CID 163382031

IUPAC2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one
SMILESCC(C)(O)C(C1CC1)N1Cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2C1=O
InChIInChI=1S/C23H23F4NO3/c1-22(2,30)20(13-7-8-13)28-11-14-9-15(24)10-17(19(14)21(28)29)16-5-3-4-6-18(16)31-12-23(25,26)27/h3-6,9-10,13,20,30H,7-8,11-12H2,1-2H3
InChIKeyLHKVKTUBWVWCRZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.94
Rot. Bonds6

About 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one (PubChem CID 163382031) has the molecular formula C23H23F4NO3 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one
PubChem CID163382031
Molecular FormulaC23H23F4NO3
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one
SMILESCC(C)(O)C(C1CC1)N1Cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2C1=O
InChIInChI=1S/C23H23F4NO3/c1-22(2,30)20(13-7-8-13)28-11-14-9-15(24)10-17(19(14)21(28)29)16-5-3-4-6-18(16)31-12-23(25,26)27/h3-6,9-10,13,20,30H,7-8,11-12H2,1-2H3
InChIKeyLHKVKTUBWVWCRZ-UHFFFAOYSA-N
XLogP4.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one (CID 163382031) is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one is CC(C)(O)C(C1CC1)N1Cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2C1=O.
What is the InChIKey of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one?
The InChIKey is LHKVKTUBWVWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO3/c1-22(2,30)20(13-7-8-13)28-11-14-9-15(24)10-17(19(14)21(28)29)16-5-3-4-6-18(16)31-12-23(25,26)27/h3-6,9-10,13,20,30H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one?
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one has a molecular weight of 437.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).