5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole

C21H20BrClF3NO — CID 162569189

IUPAC5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole
SMILESCOc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCC1CC(F)(F)F
InChIInChI=1S/C21H20BrClF3NO/c1-28-19-8-6-15(22)11-13(19)5-7-16-17(3-2-4-18(16)23)20-14(9-10-27-20)12-21(24,25)26/h2-4,6,8,11,14H,5,7,9-10,12H2,1H3
InChIKeyIMXSPALBIRXGNX-UHFFFAOYSA-N
MW474.75 g/mol
LogP6.66
Rot. Bonds6

About 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole

5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 162569189) has the molecular formula C21H20BrClF3NO and a molecular weight of 474.75 g/mol. Its IUPAC name is 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole
PubChem CID162569189
Molecular FormulaC21H20BrClF3NO
Molecular Weight474.75 g/mol
Exact Mass473.04
IUPAC Name5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole
SMILESCOc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCC1CC(F)(F)F
InChIInChI=1S/C21H20BrClF3NO/c1-28-19-8-6-15(22)11-13(19)5-7-16-17(3-2-4-18(16)23)20-14(9-10-27-20)12-21(24,25)26/h2-4,6,8,11,14H,5,7,9-10,12H2,1H3
InChIKeyIMXSPALBIRXGNX-UHFFFAOYSA-N
XLogP6.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.75
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1-methyl-4,5-dihydroimidazole
CID 10223125
tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate
CID 59715428
2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride
CID 158289608
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1-methyl-4,5-dihydroimidazole
CID 59715225
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 59715386
1-(5-bromo-2-methoxyphenyl)-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 63024382
ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate
CID 159905399
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1-methyl-4,5-dihydroimidazole
CID 11646449
1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177313747
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole (CID 162569189) is 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole is COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCC1CC(F)(F)F.
What is the InChIKey of 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is IMXSPALBIRXGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClF3NO/c1-28-19-8-6-15(22)11-13(19)5-7-16-17(3-2-4-18(16)23)20-14(9-10-27-20)12-21(24,25)26/h2-4,6,8,11,14H,5,7,9-10,12H2,1H3.
What are the key properties of 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole?
5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 474.75 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 162569189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).