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

C33H33FN4O4 — CID 59275271

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OCCn4ccnc4C)cc(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C33H33FN4O4/c1-20(2)19-37-32(39)25-15-24(16-27(17-25)41-14-13-38-12-11-36-21(38)3)23-7-10-29-28(18-23)30(33(40)35-4)31(42-29)22-5-8-26(34)9-6-22/h5-12,15-18,20H,13-14,19H2,1-4H3,(H,35,40)(H,37,39)
InChIKeySFWRXACSFWFNQW-UHFFFAOYSA-N
MW568.65 g/mol
LogP6.24
Rot. Bonds10

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

2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59275271) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID59275271
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OCCn4ccnc4C)cc(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C33H33FN4O4/c1-20(2)19-37-32(39)25-15-24(16-27(17-25)41-14-13-38-12-11-36-21(38)3)23-7-10-29-28(18-23)30(33(40)35-4)31(42-29)22-5-8-26(34)9-6-22/h5-12,15-18,20H,13-14,19H2,1-4H3,(H,35,40)(H,37,39)
InChIKeySFWRXACSFWFNQW-UHFFFAOYSA-N
XLogP6.24
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-propoxyphenyl]-1-benzofuran-3-carboxamide
CID 58472951
5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472942
2-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275173
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275396
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-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-propan-2-yloxyphenyl]-1-benzofuran-3-carboxamide
CID 58472511
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-pyridin-2-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275453
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 59275271) is 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OCCn4ccnc4C)cc(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is SFWRXACSFWFNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-20(2)19-37-32(39)25-15-24(16-27(17-25)41-14-13-38-12-11-36-21(38)3)23-7-10-29-28(18-23)30(33(40)35-4)31(42-29)22-5-8-26(34)9-6-22/h5-12,15-18,20H,13-14,19H2,1-4H3,(H,35,40)(H,37,39).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).