5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide

C24H16BrF3N2O3 — CID 2127422

IUPAC5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C24H16BrF3N2O3/c1-13-19-12-16(25)8-9-20(19)33-21(13)23(32)30-17-6-2-4-14(10-17)22(31)29-18-7-3-5-15(11-18)24(26,27)28/h2-12H,1H3,(H,29,31)(H,30,32)
InChIKeyVNKYPHLUEVFXSB-UHFFFAOYSA-N
MW517.30 g/mol
LogP7.03
Rot. Bonds4

About 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 2127422) has the molecular formula C24H16BrF3N2O3 and a molecular weight of 517.30 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID2127422
Molecular FormulaC24H16BrF3N2O3
Molecular Weight517.30 g/mol
Exact Mass516.03
IUPAC Name5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C24H16BrF3N2O3/c1-13-19-12-16(25)8-9-20(19)33-21(13)23(32)30-17-6-2-4-14(10-17)22(31)29-18-7-3-5-15(11-18)24(26,27)28/h2-12H,1H3,(H,29,31)(H,30,32)
InChIKeyVNKYPHLUEVFXSB-UHFFFAOYSA-N
XLogP7.03
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.30
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-1-benzofuran-2-carboxamide
CID 675185
N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 725640
N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 725663
N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 725651
5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 9982854
N-(2-methylphenyl)-1-benzofuran-2-carboxamide
CID 725660
N-phenyl-1-benzofuran-2-carboxamide
CID 725692
N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 725661
Butyl 3-[(1-benzofuran-2-ylcarbonyl)amino]benzoate
CID 1567373
5-(4-bromophenyl)-N-phenylfuran-2-carboxamide
CID 2904011
3-[(Benzofuran-2-carbonyl)-amino]-benzoic acid methyl ester
CID 684790
3-methyl-N-[4-(propanoylamino)phenyl]-1-benzofuran-2-carboxamide
CID 777081

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide (CID 2127422) is 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is VNKYPHLUEVFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF3N2O3/c1-13-19-12-16(25)8-9-20(19)33-21(13)23(32)30-17-6-2-4-14(10-17)22(31)29-18-7-3-5-15(11-18)24(26,27)28/h2-12H,1H3,(H,29,31)(H,30,32).
What are the key properties of 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 517.30 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2127422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).