5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C35H32FN3O4 — CID 59275397

IUPAC5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4NC(C)=O)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C35H32FN3O4/c1-20(2)19-38-34(41)28-17-23(11-15-26(28)27-7-5-6-8-30(27)39-21(3)40)24-12-16-31-29(18-24)32(35(42)37-4)33(43-31)22-9-13-25(36)14-10-22/h5-18,20H,19H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)
InChIKeyRLTZGBKVVDGYTM-UHFFFAOYSA-N
MW577.66 g/mol
LogP7.28
Rot. Bonds8

About 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275397) has the molecular formula C35H32FN3O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275397
Molecular FormulaC35H32FN3O4
Molecular Weight577.66 g/mol
Exact Mass577.24
IUPAC Name5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4NC(C)=O)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C35H32FN3O4/c1-20(2)19-38-34(41)28-17-23(11-15-26(28)27-7-5-6-8-30(27)39-21(3)40)24-12-16-31-29(18-24)32(35(42)37-4)33(43-31)22-9-13-25(36)14-10-22/h5-18,20H,19H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)
InChIKeyRLTZGBKVVDGYTM-UHFFFAOYSA-N
XLogP7.28
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275576
2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
CID 58472614
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393
2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 90709996
2-(4-fluorophenyl)-5-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674
2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91589120
2-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275173
5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472762
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
5-[4-(2-chlorophenyl)-3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472947

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275397) is 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4NC(C)=O)c(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is RLTZGBKVVDGYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O4/c1-20(2)19-38-34(41)28-17-23(11-15-26(28)27-7-5-6-8-30(27)39-21(3)40)24-12-16-31-29(18-24)32(35(42)37-4)33(43-31)22-9-13-25(36)14-10-22/h5-18,20H,19H2,1-4H3,(H,37,42)(H,38,41)(H,39,40).
What are the key properties of 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 7.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).