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

C33H28ClFN2O3 — CID 59275422

IUPAC5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4Cl)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C33H28ClFN2O3/c1-19(2)18-37-32(38)26-16-21(10-14-24(26)25-6-4-5-7-28(25)34)22-11-15-29-27(17-22)30(33(39)36-3)31(40-29)20-8-12-23(35)13-9-20/h4-17,19H,18H2,1-3H3,(H,36,39)(H,37,38)
InChIKeyOMOPAXVQKKMIHN-UHFFFAOYSA-N
MW555.05 g/mol
LogP7.97
Rot. Bonds7

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

5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275422) has the molecular formula C33H28ClFN2O3 and a molecular weight of 555.05 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275422
Molecular FormulaC33H28ClFN2O3
Molecular Weight555.05 g/mol
Exact Mass554.18
IUPAC Name5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4Cl)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C33H28ClFN2O3/c1-19(2)18-37-32(38)26-16-21(10-14-24(26)25-6-4-5-7-28(25)34)22-11-15-29-27(17-22)30(33(39)36-3)31(40-29)20-8-12-23(35)13-9-20/h4-17,19H,18H2,1-3H3,(H,36,39)(H,37,38)
InChIKeyOMOPAXVQKKMIHN-UHFFFAOYSA-N
XLogP7.97
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275422) is 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4Cl)c(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is OMOPAXVQKKMIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN2O3/c1-19(2)18-37-32(38)26-16-21(10-14-24(26)25-6-4-5-7-28(25)34)22-11-15-29-27(17-22)30(33(39)36-3)31(40-29)20-8-12-23(35)13-9-20/h4-17,19H,18H2,1-3H3,(H,36,39)(H,37,38).
What are the key properties of 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 555.05 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).