5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide

C32H30FN3O3 — CID 58472483

IUPAC5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4cnn(C)c4)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C32H30FN3O3/c1-5-28(37)30-27-15-22(9-13-29(27)39-31(30)20-6-10-24(33)11-7-20)21-8-12-25(23-17-35-36(4)18-23)26(14-21)32(38)34-16-19(2)3/h6-15,17-19H,5,16H2,1-4H3,(H,34,38)
InChIKeyBCWMIYRYLPOOLG-UHFFFAOYSA-N
MW523.61 g/mol
LogP7.28
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide

5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide (PubChem CID 58472483) has the molecular formula C32H30FN3O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide
PubChem CID58472483
Molecular FormulaC32H30FN3O3
Molecular Weight523.61 g/mol
Exact Mass523.23
IUPAC Name5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4cnn(C)c4)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C32H30FN3O3/c1-5-28(37)30-27-15-22(9-13-29(27)39-31(30)20-6-10-24(33)11-7-20)21-8-12-25(23-17-35-36(4)18-23)26(14-21)32(38)34-16-19(2)3/h6-15,17-19H,5,16H2,1-4H3,(H,34,38)
InChIKeyBCWMIYRYLPOOLG-UHFFFAOYSA-N
XLogP7.28
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide (CID 58472483) is 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4cnn(C)c4)c(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is BCWMIYRYLPOOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O3/c1-5-28(37)30-27-15-22(9-13-29(27)39-31(30)20-6-10-24(33)11-7-20)21-8-12-25(23-17-35-36(4)18-23)26(14-21)32(38)34-16-19(2)3/h6-15,17-19H,5,16H2,1-4H3,(H,34,38).
What are the key properties of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide?
5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 523.61 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 58472483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).