3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide

C23H14BrF3N2O4 — CID 16817560

IUPAC3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C23H14BrF3N2O4/c24-14-5-3-4-13(12-14)21(30)29-19-17-6-1-2-7-18(17)32-20(19)22(31)28-15-8-10-16(11-9-15)33-23(25,26)27/h1-12H,(H,28,31)(H,29,30)
InChIKeyBYNOGLSYYBZLBV-UHFFFAOYSA-N
MW519.27 g/mol
LogP6.60
Rot. Bonds5

About 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide

3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 16817560) has the molecular formula C23H14BrF3N2O4 and a molecular weight of 519.27 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID16817560
Molecular FormulaC23H14BrF3N2O4
Molecular Weight519.27 g/mol
Exact Mass518.01
IUPAC Name3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C23H14BrF3N2O4/c24-14-5-3-4-13(12-14)21(30)29-19-17-6-1-2-7-18(17)32-20(19)22(31)28-15-8-10-16(11-9-15)33-23(25,26)27/h1-12H,(H,28,31)(H,29,30)
InChIKeyBYNOGLSYYBZLBV-UHFFFAOYSA-N
XLogP6.60
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.27
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 16817556
3-[[(2S)-oxolane-2-carbonyl]amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 41106040
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337
3-[(4-bromobenzoyl)amino]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 16814422
3-benzamido-N-(4-ethoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875337
3-(ethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 7957155
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814634
3-benzamido-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
CID 7204931
N-(3-fluorophenyl)-3-[(3-methoxybenzoyl)amino]-1-benzofuran-2-carboxamide
CID 20875257
3-acetamido-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875163
3-[(4-ethoxybenzoyl)amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 20875380
3-(2,2-dimethylpropanoylamino)-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 3241060

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 16817560) is 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is BYNOGLSYYBZLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3N2O4/c24-14-5-3-4-13(12-14)21(30)29-19-17-6-1-2-7-18(17)32-20(19)22(31)28-15-8-10-16(11-9-15)33-23(25,26)27/h1-12H,(H,28,31)(H,29,30).
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 519.27 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16817560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).