5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide

C22H18F3NO3 — CID 24616930

IUPAC5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)c(C)c2c1
InChIInChI=1S/C22H18F3NO3/c1-3-28-17-9-10-19-18(13-17)14(2)20(29-19)21(27)26-11-5-7-15-6-4-8-16(12-15)22(23,24)25/h4,6,8-10,12-13H,3,11H2,1-2H3,(H,26,27)
InChIKeyLXLUJGYFTLBRCF-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.94
Rot. Bonds4

About 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide

5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide (PubChem CID 24616930) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
PubChem CID24616930
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)c(C)c2c1
InChIInChI=1S/C22H18F3NO3/c1-3-28-17-9-10-19-18(13-17)14(2)20(29-19)21(27)26-11-5-7-15-6-4-8-16(12-15)22(23,24)25/h4,6,8-10,12-13H,3,11H2,1-2H3,(H,26,27)
InChIKeyLXLUJGYFTLBRCF-UHFFFAOYSA-N
XLogP4.94
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-methyl-N-(3-phenylprop-2-ynyl)-1-benzofuran-2-carboxamide
CID 51332390
5-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9080704
N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2412037
N-(4-chlorophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 9073189
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 26006243
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
5-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90550607
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
CID 31871947
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide (CID 24616930) is 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)c(C)c2c1.
What is the InChIKey of 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
The InChIKey is LXLUJGYFTLBRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-3-28-17-9-10-19-18(13-17)14(2)20(29-19)21(27)26-11-5-7-15-6-4-8-16(12-15)22(23,24)25/h4,6,8-10,12-13H,3,11H2,1-2H3,(H,26,27).
What are the key properties of 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 24616930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).