2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

C32H26FN3O5 — CID 59275466

IUPAC2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)c([N+](=O)[O-])c12
InChIInChI=1S/C32H26FN3O5/c1-32(2,22-10-5-4-6-11-22)35-30(37)21-9-7-8-20(18-21)24-16-17-25-26(28(24)36(39)40)27(31(38)34-3)29(41-25)19-12-14-23(33)15-13-19/h4-18H,1-3H3,(H,34,38)(H,35,37)
InChIKeyGJZCKNOVHWSJQB-UHFFFAOYSA-N
MW551.57 g/mol
LogP6.84
Rot. Bonds7

About 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59275466) has the molecular formula C32H26FN3O5 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID59275466
Molecular FormulaC32H26FN3O5
Molecular Weight551.57 g/mol
Exact Mass551.19
IUPAC Name2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)c([N+](=O)[O-])c12
InChIInChI=1S/C32H26FN3O5/c1-32(2,22-10-5-4-6-11-22)35-30(37)21-9-7-8-20(18-21)24-16-17-25-26(28(24)36(39)40)27(31(38)34-3)29(41-25)19-12-14-23(33)15-13-19/h4-18H,1-3H3,(H,34,38)(H,35,37)
InChIKeyGJZCKNOVHWSJQB-UHFFFAOYSA-N
XLogP6.84
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 143956932
3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
CID 123686995
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide
CID 85470189
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
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)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide
CID 90926817
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
CID 58472772
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 59275466) is 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)c([N+](=O)[O-])c12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is GJZCKNOVHWSJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O5/c1-32(2,22-10-5-4-6-11-22)35-30(37)21-9-7-8-20(18-21)24-16-17-25-26(28(24)36(39)40)27(31(38)34-3)29(41-25)19-12-14-23(33)15-13-19/h4-18H,1-3H3,(H,34,38)(H,35,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).