2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C35H30FN3O5 — CID 90749196

IUPAC2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCOCC(=O)NCc1cc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1-c1cccc(C(=O)NC2(c3ccccc3)CC2)c1
InChIInChI=1S/C35H30FN3O5/c1-43-20-30(40)38-19-24-17-29-28(31(33(37)41)32(44-29)21-10-12-26(36)13-11-21)18-27(24)22-6-5-7-23(16-22)34(42)39-35(14-15-35)25-8-3-2-4-9-25/h2-13,16-18H,14-15,19-20H2,1H3,(H2,37,41)(H,38,40)(H,39,42)
InChIKeyMPFWNMLSYLEAEU-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.69
Rot. Bonds10

About 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 90749196) has the molecular formula C35H30FN3O5 and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID90749196
Molecular FormulaC35H30FN3O5
Molecular Weight591.64 g/mol
Exact Mass591.22
IUPAC Name2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCOCC(=O)NCc1cc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1-c1cccc(C(=O)NC2(c3ccccc3)CC2)c1
InChIInChI=1S/C35H30FN3O5/c1-43-20-30(40)38-19-24-17-29-28(31(33(37)41)32(44-29)21-10-12-26(36)13-11-21)18-27(24)22-6-5-7-23(16-22)34(42)39-35(14-15-35)25-8-3-2-4-9-25/h2-13,16-18H,14-15,19-20H2,1H3,(H2,37,41)(H,38,40)(H,39,42)
InChIKeyMPFWNMLSYLEAEU-UHFFFAOYSA-N
XLogP5.69
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91270861
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
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
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide
CID 59275167
2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate
CID 131745795
2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide
CID 91031034
3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate
CID 144727275
5-[4-(2-chlorophenyl)-3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472947
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472686

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 90749196) is 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is COCC(=O)NCc1cc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1-c1cccc(C(=O)NC2(c3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is MPFWNMLSYLEAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O5/c1-43-20-30(40)38-19-24-17-29-28(31(33(37)41)32(44-29)21-10-12-26(36)13-11-21)18-27(24)22-6-5-7-23(16-22)34(42)39-35(14-15-35)25-8-3-2-4-9-25/h2-13,16-18H,14-15,19-20H2,1H3,(H2,37,41)(H,38,40)(H,39,42).
What are the key properties of 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 591.64 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90749196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).