3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one

C20H15BrF3N3O2 — CID 144601865

IUPAC3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
SMILES[H]/N=C/c1c(Br)cn(-c2ccc(OC(F)(F)F)cc2)c(=O)c1NCc1ccccc1
InChIInChI=1S/C20H15BrF3N3O2/c21-17-12-27(14-6-8-15(9-7-14)29-20(22,23)24)19(28)18(16(17)10-25)26-11-13-4-2-1-3-5-13/h1-10,12,25-26H,11H2/b25-10+
InChIKeyAANLUJTXPPMZMD-KIBLKLHPSA-N
MW466.26 g/mol
LogP5.11
Rot. Bonds6

About 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one

3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one (PubChem CID 144601865) has the molecular formula C20H15BrF3N3O2 and a molecular weight of 466.26 g/mol. Its IUPAC name is 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
PubChem CID144601865
Molecular FormulaC20H15BrF3N3O2
Molecular Weight466.26 g/mol
Exact Mass465.03
IUPAC Name3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
SMILES[H]/N=C/c1c(Br)cn(-c2ccc(OC(F)(F)F)cc2)c(=O)c1NCc1ccccc1
InChIInChI=1S/C20H15BrF3N3O2/c21-17-12-27(14-6-8-15(9-7-14)29-20(22,23)24)19(28)18(16(17)10-25)26-11-13-4-2-1-3-5-13/h1-10,12,25-26H,11H2/b25-10+
InChIKeyAANLUJTXPPMZMD-KIBLKLHPSA-N
XLogP5.11
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.26
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107596990
2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 101255631
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate
CID 169148492
N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane
CID 157288850
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 158482333
[2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]methanimine
CID 146521508
benzylhydrazine;[4-(trifluoromethoxy)phenyl]methanamine
CID 159253031
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
methyl 5-bromo-6-oxo-1-phenylpyridine-3-carboxylate
CID 22318950

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
The IUPAC name of 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one (CID 144601865) is 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one is [H]/N=C/c1c(Br)cn(-c2ccc(OC(F)(F)F)cc2)c(=O)c1NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
The InChIKey is AANLUJTXPPMZMD-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2/c21-17-12-27(14-6-8-15(9-7-14)29-20(22,23)24)19(28)18(16(17)10-25)26-11-13-4-2-1-3-5-13/h1-10,12,25-26H,11H2/b25-10+.
What are the key properties of 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one has a molecular weight of 466.26 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 144601865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).