5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one

C21H19BrClF3N2O — CID 175526527

IUPAC5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CN(C=Cc2cccc(Br)c2Cl)Cc2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C21H19BrClF3N2O/c22-18-3-1-2-15(20(18)23)10-11-28(13-17-8-9-19(29)27-17)12-14-4-6-16(7-5-14)21(24,25)26/h1-7,10-11,17H,8-9,12-13H2,(H,27,29)
InChIKeyMXHSOSIHKOJGIC-UHFFFAOYSA-N
MW487.75 g/mol
LogP5.87
Rot. Bonds6

About 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one

5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one (PubChem CID 175526527) has the molecular formula C21H19BrClF3N2O and a molecular weight of 487.75 g/mol. Its IUPAC name is 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one
PubChem CID175526527
Molecular FormulaC21H19BrClF3N2O
Molecular Weight487.75 g/mol
Exact Mass486.03
IUPAC Name5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CN(C=Cc2cccc(Br)c2Cl)Cc2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C21H19BrClF3N2O/c22-18-3-1-2-15(20(18)23)10-11-28(13-17-8-9-19(29)27-17)12-14-4-6-16(7-5-14)21(24,25)26/h1-7,10-11,17H,8-9,12-13H2,(H,27,29)
InChIKeyMXHSOSIHKOJGIC-UHFFFAOYSA-N
XLogP5.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 166151495
5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365231
5-[[[3-[2-(3-Bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365233
2-(3-bromo-2-fluorophenyl)-N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 146022667
tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156559421
tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156559885
5-[[(3-Bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one
CID 83230258
5-({[(5-Bromo-2-chlorophenyl)methyl]amino}methyl)pyrrolidin-2-one
CID 103793139
N-[(4-bromophenyl)methyl]-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 139023934
N-[(3-Bromophenyl)methyl]-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 145875487

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one (CID 175526527) is 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one is O=C1CCC(CN(C=Cc2cccc(Br)c2Cl)Cc2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one?
The InChIKey is MXHSOSIHKOJGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClF3N2O/c22-18-3-1-2-15(20(18)23)10-11-28(13-17-8-9-19(29)27-17)12-14-4-6-16(7-5-14)21(24,25)26/h1-7,10-11,17H,8-9,12-13H2,(H,27,29).
What are the key properties of 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one?
5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 487.75 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175526527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).