5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide

C28H23F2N3O4 — CID 130347317

IUPAC5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide
SMILESC=CNC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CC(=O)NC)ccc1F
InChIInChI=1S/C28H23F2N3O4/c1-4-33-27(35)20-11-16(7-10-22(20)30)19-14-21-23(12-17(19)13-24(34)31-2)37-26(25(21)28(36)32-3)15-5-8-18(29)9-6-15/h4-12,14H,1,13H2,2-3H3,(H,31,34)(H,32,36)(H,33,35)
InChIKeyUGPYVOGEEDNPEK-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.57
Rot. Bonds7

About 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide

5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide (PubChem CID 130347317) has the molecular formula C28H23F2N3O4 and a molecular weight of 503.51 g/mol. Its IUPAC name is 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide
PubChem CID130347317
Molecular FormulaC28H23F2N3O4
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Name5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide
SMILESC=CNC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CC(=O)NC)ccc1F
InChIInChI=1S/C28H23F2N3O4/c1-4-33-27(35)20-11-16(7-10-22(20)30)19-14-21-23(12-17(19)13-24(34)31-2)37-26(25(21)28(36)32-3)15-5-8-18(29)9-6-15/h4-12,14H,1,13H2,2-3H3,(H,31,34)(H,32,36)(H,33,35)
InChIKeyUGPYVOGEEDNPEK-UHFFFAOYSA-N
XLogP4.57
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
CID 85470490
methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
CID 85470553
6-(2-amino-2-oxoethyl)-5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;2-[5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
CID 158153716
5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide
CID 123890566
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 129090838
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
CID 145374262

Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide (CID 130347317) is 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide is C=CNC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CC(=O)NC)ccc1F.
What is the InChIKey of 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide?
The InChIKey is UGPYVOGEEDNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O4/c1-4-33-27(35)20-11-16(7-10-22(20)30)19-14-21-23(12-17(19)13-24(34)31-2)37-26(25(21)28(36)32-3)15-5-8-18(29)9-6-15/h4-12,14H,1,13H2,2-3H3,(H,31,34)(H,32,36)(H,33,35).
What are the key properties of 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide?
5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 130347317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).