N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide

C19H17BrF4N2O — CID 59866032

IUPACN-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n(CC2CC2)c(C)c1Br
InChIInChI=1S/C19H17BrF4N2O/c1-10-8-15(26(9-12-6-7-12)11(2)16(10)20)25-18(27)13-4-3-5-14(17(13)21)19(22,23)24/h3-5,8,12H,6-7,9H2,1-2H3/b25-15+
InChIKeyQGFKKYKGCXQVTK-MFKUBSTISA-N
MW445.25 g/mol
LogP5.18
Rot. Bonds3

About N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide

N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 59866032) has the molecular formula C19H17BrF4N2O and a molecular weight of 445.25 g/mol. Its IUPAC name is N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID59866032
Molecular FormulaC19H17BrF4N2O
Molecular Weight445.25 g/mol
Exact Mass444.05
IUPAC NameN-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n(CC2CC2)c(C)c1Br
InChIInChI=1S/C19H17BrF4N2O/c1-10-8-15(26(9-12-6-7-12)11(2)16(10)20)25-18(27)13-4-3-5-14(17(13)21)19(22,23)24/h3-5,8,12H,6-7,9H2,1-2H3/b25-15+
InChIKeyQGFKKYKGCXQVTK-MFKUBSTISA-N
XLogP5.18
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.25
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide (CID 59866032) is N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide is Cc1c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n(CC2CC2)c(C)c1Br.
What is the InChIKey of N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is QGFKKYKGCXQVTK-MFKUBSTISA-N. The full InChI is InChI=1S/C19H17BrF4N2O/c1-10-8-15(26(9-12-6-7-12)11(2)16(10)20)25-18(27)13-4-3-5-14(17(13)21)19(22,23)24/h3-5,8,12H,6-7,9H2,1-2H3/b25-15+.
What are the key properties of N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 445.25 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethyl-2-pyridinylidene]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).