N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide

C31H28FN3O2 — CID 5123724

IUPACN-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
SMILESCC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C31H28FN3O2/c1-21(15-16-22-9-3-2-4-10-22)35-29(25-11-5-6-12-26(25)31(35)37)33-24-19-17-23(18-20-24)30(36)34-28-14-8-7-13-27(28)32/h2-14,17-21,29,33H,15-16H2,1H3,(H,34,36)
InChIKeyPLHWTVICDDRAFU-UHFFFAOYSA-N
MW493.58 g/mol
LogP6.67
Rot. Bonds8

About N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide

N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide (PubChem CID 5123724) has the molecular formula C31H28FN3O2 and a molecular weight of 493.58 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
PubChem CID5123724
Molecular FormulaC31H28FN3O2
Molecular Weight493.58 g/mol
Exact Mass493.22
IUPAC NameN-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
SMILESCC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C31H28FN3O2/c1-21(15-16-22-9-3-2-4-10-22)35-29(25-11-5-6-12-26(25)31(35)37)33-24-19-17-23(18-20-24)30(36)34-28-14-8-7-13-27(28)32/h2-14,17-21,29,33H,15-16H2,1H3,(H,34,36)
InChIKeyPLHWTVICDDRAFU-UHFFFAOYSA-N
XLogP6.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
CID 42663718
N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765834
N-(4-fluorophenyl)-4-[(3-oxo-2-propan-2-yl-1H-isoindol-1-yl)amino]benzamide
CID 3275934
2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
CID 4014420
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
N-benzyl-4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 3995947
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897299
N-(3,4-dimethylphenyl)-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 93102014
1-(2-fluoroanilino)-N-(2-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
CID 46255676
N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663547

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide (CID 5123724) is N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide is CC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is PLHWTVICDDRAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O2/c1-21(15-16-22-9-3-2-4-10-22)35-29(25-11-5-6-12-26(25)31(35)37)33-24-19-17-23(18-20-24)30(36)34-28-14-8-7-13-27(28)32/h2-14,17-21,29,33H,15-16H2,1H3,(H,34,36).
What are the key properties of N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide?
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 493.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 5123724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).