tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

C25H27BrF6N2O3 — CID 171825773

IUPACtert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(c1cc(Br)ccc1F)n1cc(CCN2CCC(F)(F)CC2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C25H27BrF6N2O3/c1-23(2,3)37-22(36)21(17-12-16(26)4-5-19(17)27)34-14-15(18(13-20(34)35)25(30,31)32)6-9-33-10-7-24(28,29)8-11-33/h4-5,12-14,21H,6-11H2,1-3H3
InChIKeyLHMWFKQGMJGAGL-UHFFFAOYSA-N
MW597.39 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 171825773) has the molecular formula C25H27BrF6N2O3 and a molecular weight of 597.39 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID171825773
Molecular FormulaC25H27BrF6N2O3
Molecular Weight597.39 g/mol
Exact Mass596.11
IUPAC Nametert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(c1cc(Br)ccc1F)n1cc(CCN2CCC(F)(F)CC2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C25H27BrF6N2O3/c1-23(2,3)37-22(36)21(17-12-16(26)4-5-19(17)27)34-14-15(18(13-20(34)35)25(30,31)32)6-9-33-10-7-24(28,29)8-11-33/h4-5,12-14,21H,6-11H2,1-3H3
InChIKeyLHMWFKQGMJGAGL-UHFFFAOYSA-N
XLogP5.97
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.39
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171825824
tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
CID 171825932
2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate
CID 171825599
ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
CID 171825711
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
CID 171826121
(3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 176790035
tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180655
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate
CID 175327075
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-(ethenylamino)acetate
CID 174271612
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 176516464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (CID 171825773) is tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is CC(C)(C)OC(=O)C(c1cc(Br)ccc1F)n1cc(CCN2CCC(F)(F)CC2)c(C(F)(F)F)cc1=O.
What is the InChIKey of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is LHMWFKQGMJGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF6N2O3/c1-23(2,3)37-22(36)21(17-12-16(26)4-5-19(17)27)34-14-15(18(13-20(34)35)25(30,31)32)6-9-33-10-7-24(28,29)8-11-33/h4-5,12-14,21H,6-11H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 597.39 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 171825773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).