5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide

C22H18BrF3N2O3 — CID 55788964

IUPAC5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1
InChIInChI=1S/C22H18BrF3N2O3/c1-27(13-14-7-9-15(10-8-14)22(24,25)26)20(29)16-5-3-4-6-17(16)28(2)21(30)18-11-12-19(23)31-18/h3-12H,13H2,1-2H3
InChIKeyHZGKMUMRZOVSOX-UHFFFAOYSA-N
MW495.30 g/mol
LogP5.61
Rot. Bonds5

About 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 55788964) has the molecular formula C22H18BrF3N2O3 and a molecular weight of 495.30 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide
PubChem CID55788964
Molecular FormulaC22H18BrF3N2O3
Molecular Weight495.30 g/mol
Exact Mass494.05
IUPAC Name5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1
InChIInChI=1S/C22H18BrF3N2O3/c1-27(13-14-7-9-15(10-8-14)22(24,25)26)20(29)16-5-3-4-6-17(16)28(2)21(30)18-11-12-19(23)31-18/h3-12H,13H2,1-2H3
InChIKeyHZGKMUMRZOVSOX-UHFFFAOYSA-N
XLogP5.61
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide (CID 55788964) is 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is HZGKMUMRZOVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N2O3/c1-27(13-14-7-9-15(10-8-14)22(24,25)26)20(29)16-5-3-4-6-17(16)28(2)21(30)18-11-12-19(23)31-18/h3-12H,13H2,1-2H3.
What are the key properties of 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide?
5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 495.30 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55788964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).