5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide

C39H33FN2O3 — CID 90926817

IUPAC5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide
SMILESCNC(=O)Cc1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4)c(C(=O)NC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C39H33FN2O3/c1-39(2,29-12-8-5-9-13-29)42-38(44)34-23-27(16-20-31(34)25-10-6-4-7-11-25)28-17-21-35-32(22-28)33(24-36(43)41-3)37(45-35)26-14-18-30(40)19-15-26/h4-23H,24H2,1-3H3,(H,41,43)(H,42,44)
InChIKeySGHYDIYXRZZVQT-UHFFFAOYSA-N
MW596.70 g/mol
LogP8.53
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide

5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide (PubChem CID 90926817) has the molecular formula C39H33FN2O3 and a molecular weight of 596.70 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide
PubChem CID90926817
Molecular FormulaC39H33FN2O3
Molecular Weight596.70 g/mol
Exact Mass596.25
IUPAC Name5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide
SMILESCNC(=O)Cc1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4)c(C(=O)NC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C39H33FN2O3/c1-39(2,29-12-8-5-9-13-29)42-38(44)34-23-27(16-20-31(34)25-10-6-4-7-11-25)28-17-21-35-32(22-28)33(24-36(43)41-3)37(45-35)26-14-18-30(40)19-15-26/h4-23H,24H2,1-3H3,(H,41,43)(H,42,44)
InChIKeySGHYDIYXRZZVQT-UHFFFAOYSA-N
XLogP8.53
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
CID 58472772
3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
CID 123686995
2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275466
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397
5-[4-(2-chlorophenyl)-3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472947
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-methylphenyl)-N-(2-phenylpropan-2-yl)benzamide
CID 101062971
6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 143956932
2-(4-fluorophenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 13118330
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide (CID 90926817) is 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide is CNC(=O)Cc1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4)c(C(=O)NC(C)(C)c4ccccc4)c3)cc12.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide?
The InChIKey is SGHYDIYXRZZVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN2O3/c1-39(2,29-12-8-5-9-13-29)42-38(44)34-23-27(16-20-31(34)25-10-6-4-7-11-25)28-17-21-35-32(22-28)33(24-36(43)41-3)37(45-35)26-14-18-30(40)19-15-26/h4-23H,24H2,1-3H3,(H,41,43)(H,42,44).
What are the key properties of 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide?
5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide has a molecular weight of 596.70 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 90926817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).