N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide

C17H12BrF3N2O2 — CID 78863863

IUPACN-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCN(Cc1ccc(Br)o1)C(=O)c1cnc2ccccc2c1C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2/c1-23(9-10-6-7-14(18)25-10)16(24)12-8-22-13-5-3-2-4-11(13)15(12)17(19,20)21/h2-8H,9H2,1H3
InChIKeyYTYOSHRGBGKRDF-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.88
Rot. Bonds3

About N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide

N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 78863863) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID78863863
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCN(Cc1ccc(Br)o1)C(=O)c1cnc2ccccc2c1C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2/c1-23(9-10-6-7-14(18)25-10)16(24)12-8-22-13-5-3-2-4-11(13)15(12)17(19,20)21/h2-8H,9H2,1H3
InChIKeyYTYOSHRGBGKRDF-UHFFFAOYSA-N
XLogP4.88
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide (CID 78863863) is N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide is CN(Cc1ccc(Br)o1)C(=O)c1cnc2ccccc2c1C(F)(F)F.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is YTYOSHRGBGKRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c1-23(9-10-6-7-14(18)25-10)16(24)12-8-22-13-5-3-2-4-11(13)15(12)17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 413.19 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 78863863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).