N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

C21H22F2N2O3 — CID 68772757

IUPACN-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C21H22F2N2O3/c1-11-16(26)8-6-13-17(11)20(28)25(18(13)19(27)24-21(2,3)4)10-12-5-7-14(22)15(23)9-12/h5-9,18,26H,10H2,1-4H3,(H,24,27)
InChIKeyXVFSTBONCAFXNI-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.59
Rot. Bonds3

About N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68772757) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68772757
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC NameN-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C21H22F2N2O3/c1-11-16(26)8-6-13-17(11)20(28)25(18(13)19(27)24-21(2,3)4)10-12-5-7-14(22)15(23)9-12/h5-9,18,26H,10H2,1-4H3,(H,24,27)
InChIKeyXVFSTBONCAFXNI-UHFFFAOYSA-N
XLogP3.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (CID 68772757) is N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is Cc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is XVFSTBONCAFXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-11-16(26)8-6-13-17(11)20(28)25(18(13)19(27)24-21(2,3)4)10-12-5-7-14(22)15(23)9-12/h5-9,18,26H,10H2,1-4H3,(H,24,27).
What are the key properties of N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).