N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide

C26H19F3N2O2 — CID 59193751

IUPACN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C26H19F3N2O2/c27-26(28,29)20-8-1-5-17(13-20)14-21-16-23-22(9-3-10-24(23)33-21)18-6-2-7-19(15-18)25(32)31-12-4-11-30/h1-3,5-10,13,15-16H,4,12,14H2,(H,31,32)
InChIKeySYWFIPOKJUUDHM-UHFFFAOYSA-N
MW448.44 g/mol
LogP6.35
Rot. Bonds6

About N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide

N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide (PubChem CID 59193751) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
PubChem CID59193751
Molecular FormulaC26H19F3N2O2
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC NameN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C26H19F3N2O2/c27-26(28,29)20-8-1-5-17(13-20)14-21-16-23-22(9-3-10-24(23)33-21)18-6-2-7-19(15-18)25(32)31-12-4-11-30/h1-3,5-10,13,15-16H,4,12,14H2,(H,31,32)
InChIKeySYWFIPOKJUUDHM-UHFFFAOYSA-N
XLogP6.35
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide (CID 59193751) is N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide is N#CCCNC(=O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
The InChIKey is SYWFIPOKJUUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c27-26(28,29)20-8-1-5-17(13-20)14-21-16-23-22(9-3-10-24(23)33-21)18-6-2-7-19(15-18)25(32)31-12-4-11-30/h1-3,5-10,13,15-16H,4,12,14H2,(H,31,32).
What are the key properties of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide has a molecular weight of 448.44 g/mol, XLogP of 6.35, 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-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide is sourced from PubChem (CID 59193751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).