2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide

C39H32FNO3 — CID 58472772

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4)c(C(=O)CC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C39H32FNO3/c1-39(2,29-12-8-5-9-13-29)24-34(42)32-22-27(16-20-31(32)25-10-6-4-7-11-25)28-17-21-35-33(23-28)36(38(43)41-3)37(44-35)26-14-18-30(40)19-15-26/h4-23H,24H2,1-3H3,(H,41,43)
InChIKeyNGUOZHSSXWJVGO-UHFFFAOYSA-N
MW581.69 g/mol
LogP9.48
Rot. Bonds8

About 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472772) has the molecular formula C39H32FNO3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
PubChem CID58472772
Molecular FormulaC39H32FNO3
Molecular Weight581.69 g/mol
Exact Mass581.24
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4)c(C(=O)CC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C39H32FNO3/c1-39(2,29-12-8-5-9-13-29)24-34(42)32-22-27(16-20-31(32)25-10-6-4-7-11-25)28-17-21-35-33(23-28)36(38(43)41-3)37(44-35)26-14-18-30(40)19-15-26/h4-23H,24H2,1-3H3,(H,41,43)
InChIKeyNGUOZHSSXWJVGO-UHFFFAOYSA-N
XLogP9.48
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide
CID 90926817
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472686
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472762
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide (CID 58472772) is 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4)c(C(=O)CC(C)(C)c4ccccc4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide?
The InChIKey is NGUOZHSSXWJVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FNO3/c1-39(2,29-12-8-5-9-13-29)24-34(42)32-22-27(16-20-31(32)25-10-6-4-7-11-25)28-17-21-35-33(23-28)36(38(43)41-3)37(44-35)26-14-18-30(40)19-15-26/h4-23H,24H2,1-3H3,(H,41,43).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 9.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).