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

C28H21F2N3O2 — CID 42765834

IUPACN-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESO=C(Nc1ccccc1F)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H21F2N3O2/c29-20-13-9-18(10-14-20)17-33-26(22-5-1-2-6-23(22)28(33)35)31-21-15-11-19(12-16-21)27(34)32-25-8-4-3-7-24(25)30/h1-16,26,31H,17H2,(H,32,34)
InChIKeyVRSJEZMYTBKTGZ-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.98
Rot. Bonds6

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

N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide (PubChem CID 42765834) has the molecular formula C28H21F2N3O2 and a molecular weight of 469.49 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide
PubChem CID42765834
Molecular FormulaC28H21F2N3O2
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC NameN-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESO=C(Nc1ccccc1F)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H21F2N3O2/c29-20-13-9-18(10-14-20)17-33-26(22-5-1-2-6-23(22)28(33)35)31-21-15-11-19(12-16-21)27(34)32-25-8-4-3-7-24(25)30/h1-16,26,31H,17H2,(H,32,34)
InChIKeyVRSJEZMYTBKTGZ-UHFFFAOYSA-N
XLogP5.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
N-(4-fluorophenyl)-4-[(3-oxo-2-propan-2-yl-1H-isoindol-1-yl)amino]benzamide
CID 3275934
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide
CID 4244279
1-(2-fluoroanilino)-N-(2-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
CID 46255676
methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713801
N-(3,4-dimethylphenyl)-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 93102014
1-N-(4-ethylphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049753
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide (CID 42765834) is N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide is O=C(Nc1ccccc1F)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is VRSJEZMYTBKTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O2/c29-20-13-9-18(10-14-20)17-33-26(22-5-1-2-6-23(22)28(33)35)31-21-15-11-19(12-16-21)27(34)32-25-8-4-3-7-24(25)30/h1-16,26,31H,17H2,(H,32,34).
What are the key properties of N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide?
N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 469.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 42765834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).