N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide

C25H18F2N2O2 — CID 59193908

IUPACN-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(F)c(F)c4)oc23)c1
InChIInChI=1S/C25H18F2N2O2/c26-22-9-8-16(13-23(22)27)12-20-15-18-5-2-7-21(24(18)31-20)17-4-1-6-19(14-17)25(30)29-11-3-10-28/h1-2,4-9,13-15H,3,11-12H2,(H,29,30)
InChIKeyGABKXHMVULIIQD-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.61
Rot. Bonds6

About N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide

N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide (PubChem CID 59193908) has the molecular formula C25H18F2N2O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide
PubChem CID59193908
Molecular FormulaC25H18F2N2O2
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC NameN-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(F)c(F)c4)oc23)c1
InChIInChI=1S/C25H18F2N2O2/c26-22-9-8-16(13-23(22)27)12-20-15-18-5-2-7-21(24(18)31-20)17-4-1-6-19(14-17)25(30)29-11-3-10-28/h1-2,4-9,13-15H,3,11-12H2,(H,29,30)
InChIKeyGABKXHMVULIIQD-UHFFFAOYSA-N
XLogP5.61
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 44623954
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468653
Mefuparib
CID 71488522
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-isobutyramide
CID 10022490
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-propionamide
CID 10384120
N-[2-(2-Benzyl-5-ethyl-benzofuran-3-yl)-ethyl]-acetamide
CID 10969292
N-[2-(2-Benzyl-benzofuran-3-yl)-ethyl]-acetamide
CID 11098363
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-acetamide
CID 18522208
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-butyramide
CID 18522267
Cyclopropanecarboxylic acid {3-[2-(4-phenyl-butyl)-benzofuran-4-yl]-propyl}-amide
CID 18522272
2-(4-fluorophenyl)-N-methyl-5-[3-(propan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 53468460
5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468654

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide (CID 59193908) is N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide is N#CCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(F)c(F)c4)oc23)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide?
The InChIKey is GABKXHMVULIIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O2/c26-22-9-8-16(13-23(22)27)12-20-15-18-5-2-7-21(24(18)31-20)17-4-1-6-19(14-17)25(30)29-11-3-10-28/h1-2,4-9,13-15H,3,11-12H2,(H,29,30).
What are the key properties of N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide?
N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide has a molecular weight of 416.43 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide is sourced from PubChem (CID 59193908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).