6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

C31H32FN3O4 — CID 122499476

IUPAC6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2CCOC2)c1
InChIInChI=1S/C31H32FN3O4/c1-4-35(5-2)26-17-27-25(28(31(37)33-3)29(39-27)19-9-11-22(32)12-10-19)16-24(26)20-7-6-8-21(15-20)30(36)34-23-13-14-38-18-23/h6-12,15-17,23H,4-5,13-14,18H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyVZGKUELHBFDFDX-UHFFFAOYSA-N
MW529.61 g/mol
LogP5.63
Rot. Bonds8

About 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 122499476) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID122499476
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Name6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2CCOC2)c1
InChIInChI=1S/C31H32FN3O4/c1-4-35(5-2)26-17-27-25(28(31(37)33-3)29(39-27)19-9-11-22(32)12-10-19)16-24(26)20-7-6-8-21(15-20)30(36)34-23-13-14-38-18-23/h6-12,15-17,23H,4-5,13-14,18H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyVZGKUELHBFDFDX-UHFFFAOYSA-N
XLogP5.63
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226233
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
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
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 145141941

Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 122499476) is 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2CCOC2)c1.
What is the InChIKey of 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is VZGKUELHBFDFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-4-35(5-2)26-17-27-25(28(31(37)33-3)29(39-27)19-9-11-22(32)12-10-19)16-24(26)20-7-6-8-21(15-20)30(36)34-23-13-14-38-18-23/h6-12,15-17,23H,4-5,13-14,18H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122499476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).