3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide

C24H17ClFN3O3 — CID 1194865

IUPAC3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C24H17ClFN3O3/c25-20-21(24(32)29(23(20)31)14-15-5-2-1-3-6-15)27-19-8-4-7-16(13-19)22(30)28-18-11-9-17(26)10-12-18/h1-13,27H,14H2,(H,28,30)
InChIKeyJYXHULJLPDHDPD-UHFFFAOYSA-N
MW449.87 g/mol
LogP4.51
Rot. Bonds6

About 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide (PubChem CID 1194865) has the molecular formula C24H17ClFN3O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
PubChem CID1194865
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC Name3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C24H17ClFN3O3/c25-20-21(24(32)29(23(20)31)14-15-5-2-1-3-6-15)27-19-8-4-7-16(13-19)22(30)28-18-11-9-17(26)10-12-18/h1-13,27H,14H2,(H,28,30)
InChIKeyJYXHULJLPDHDPD-UHFFFAOYSA-N
XLogP4.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1407639
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
CID 1194939
3-chloro-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724968

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide (CID 1194865) is 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide?
The InChIKey is JYXHULJLPDHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c25-20-21(24(32)29(23(20)31)14-15-5-2-1-3-6-15)27-19-8-4-7-16(13-19)22(30)28-18-11-9-17(26)10-12-18/h1-13,27H,14H2,(H,28,30).
What are the key properties of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide?
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 449.87 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 1194865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).