6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H25FN2O3 — CID 145142070

IUPAC6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C=O)c1
InChIInChI=1S/C27H25FN2O3/c1-4-30(5-2)23-15-24-22(14-21(23)19-8-6-7-17(13-19)16-31)25(27(32)29-3)26(33-24)18-9-11-20(28)12-10-18/h6-16H,4-5H2,1-3H3,(H,29,32)
InChIKeyPXYMJGZCFAUPTE-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.92
Rot. Bonds7

About 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 145142070) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID145142070
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C=O)c1
InChIInChI=1S/C27H25FN2O3/c1-4-30(5-2)23-15-24-22(14-21(23)19-8-6-7-17(13-19)16-31)25(27(32)29-3)26(33-24)18-9-11-20(28)12-10-18/h6-16H,4-5H2,1-3H3,(H,29,32)
InChIKeyPXYMJGZCFAUPTE-UHFFFAOYSA-N
XLogP5.92
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 122499604
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 122499439
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122499444
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol
CID 157476011
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567

Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 145142070) is 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide is CCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C=O)c1.
What is the InChIKey of 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PXYMJGZCFAUPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-4-30(5-2)23-15-24-22(14-21(23)19-8-6-7-17(13-19)16-31)25(27(32)29-3)26(33-24)18-9-11-20(28)12-10-18/h6-16H,4-5H2,1-3H3,(H,29,32).
What are the key properties of 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 145142070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).