1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate

C17H13BrF4N2O4 — CID 155074316

IUPAC1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate
SMILESCc1ncc(Br)cc1C(=O)OC(=O)NC(C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C17H13BrF4N2O4/c1-8-13(5-10(18)7-23-8)15(25)27-16(26)24-9(2)12-6-11(3-4-14(12)19)28-17(20,21)22/h3-7,9H,1-2H3,(H,24,26)
InChIKeyMKJFBYKZRWFCBJ-UHFFFAOYSA-N
MW465.20 g/mol
LogP4.82
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate

1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate (PubChem CID 155074316) has the molecular formula C17H13BrF4N2O4 and a molecular weight of 465.20 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate
PubChem CID155074316
Molecular FormulaC17H13BrF4N2O4
Molecular Weight465.20 g/mol
Exact Mass464.00
IUPAC Name1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate
SMILESCc1ncc(Br)cc1C(=O)OC(=O)NC(C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C17H13BrF4N2O4/c1-8-13(5-10(18)7-23-8)15(25)27-16(26)24-9(2)12-6-11(3-4-14(12)19)28-17(20,21)22/h3-7,9H,1-2H3,(H,24,26)
InChIKeyMKJFBYKZRWFCBJ-UHFFFAOYSA-N
XLogP4.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.20
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide
CID 165374257
N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
CID 155074268
N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
CID 153302415
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 155074270
5-bromo-2-chloro-N-[1-(2,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 62000639
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide
CID 155074098
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 150943548
N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155074380
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-ethyl-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 155074151
5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
CID 139349244
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate (CID 155074316) is 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate is Cc1ncc(Br)cc1C(=O)OC(=O)NC(C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate?
The InChIKey is MKJFBYKZRWFCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF4N2O4/c1-8-13(5-10(18)7-23-8)15(25)27-16(26)24-9(2)12-6-11(3-4-14(12)19)28-17(20,21)22/h3-7,9H,1-2H3,(H,24,26).
What are the key properties of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate?
1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate has a molecular weight of 465.20 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 155074316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).