ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H27FN2O3 — CID 143956901

IUPACethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCC.CCNC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1
InChIInChI=1S/C25H21FN2O3.C2H6/c1-3-28-24(29)18-6-4-5-16(13-18)17-9-12-21-20(14-17)22(25(30)27-2)23(31-21)15-7-10-19(26)11-8-15;1-2/h4-14H,3H2,1-2H3,(H,27,30)(H,28,29);1-2H3
InChIKeyREJOFZJLCRNKKE-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.04
Rot. Bonds5

About ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 143956901) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Nameethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID143956901
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Nameethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCC.CCNC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1
InChIInChI=1S/C25H21FN2O3.C2H6/c1-3-28-24(29)18-6-4-5-16(13-18)17-9-12-21-20(14-17)22(25(30)27-2)23(31-21)15-7-10-19(26)11-8-15;1-2/h4-14H,3H2,1-2H3,(H,27,30)(H,28,29);1-2H3
InChIKeyREJOFZJLCRNKKE-UHFFFAOYSA-N
XLogP6.04
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-N-methyl-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275514
2-(4-fluorophenyl)-N-methyl-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275277
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 88900782
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid
CID 59275256
2-(4-fluorophenyl)-N-methyl-5-[3-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275721

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 143956901) is ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CC.CCNC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1.
What is the InChIKey of ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is REJOFZJLCRNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3.C2H6/c1-3-28-24(29)18-6-4-5-16(13-18)17-9-12-21-20(14-17)22(25(30)27-2)23(31-21)15-7-10-19(26)11-8-15;1-2/h4-14H,3H2,1-2H3,(H,27,30)(H,28,29);1-2H3.
What are the key properties of ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 143956901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).