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

C21H19BrClF3N2O — CID 166151495

IUPAC(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CNCc2ccc(C(F)(F)F)c(/C=C/c3cccc(Br)c3Cl)c2)N1
InChIInChI=1S/C21H19BrClF3N2O/c22-18-3-1-2-14(20(18)23)5-6-15-10-13(4-8-17(15)21(24,25)26)11-27-12-16-7-9-19(29)28-16/h1-6,8,10,16,27H,7,9,11-12H2,(H,28,29)/b6-5+/t16-/m0/s1
InChIKeyAFCRWGNYNUNGHU-JFDDCEBESA-N
MW487.75 g/mol
LogP5.66
Rot. Bonds6

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

(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166151495) has the molecular formula C21H19BrClF3N2O and a molecular weight of 487.75 g/mol. Its IUPAC name is (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID166151495
Molecular FormulaC21H19BrClF3N2O
Molecular Weight487.75 g/mol
Exact Mass486.03
IUPAC Name(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CNCc2ccc(C(F)(F)F)c(/C=C/c3cccc(Br)c3Cl)c2)N1
InChIInChI=1S/C21H19BrClF3N2O/c22-18-3-1-2-14(20(18)23)5-6-15-10-13(4-8-17(15)21(24,25)26)11-27-12-16-7-9-19(29)28-16/h1-6,8,10,16,27H,7,9,11-12H2,(H,28,29)/b6-5+/t16-/m0/s1
InChIKeyAFCRWGNYNUNGHU-JFDDCEBESA-N
XLogP5.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromophenyl)-2-methyl-2-pyrrolidin-1-ylpropyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 140142388
N-[1-(3-bromophenyl)-2-methyl-2-(2-methylpyrrolidin-1-yl)propyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 140142407
N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 166519033
(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one
CID 167247646
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
5-[[2-(3-Bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 175526527
N-[[3-[2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylmethanamine
CID 175805052
1-[2-[(3-Bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 86884934
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
N-[(3-Bromophenyl)methyl]-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 145875487

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one (CID 166151495) is (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one is O=C1CC[C@@H](CNCc2ccc(C(F)(F)F)c(/C=C/c3cccc(Br)c3Cl)c2)N1.
What is the InChIKey of (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is AFCRWGNYNUNGHU-JFDDCEBESA-N. The full InChI is InChI=1S/C21H19BrClF3N2O/c22-18-3-1-2-14(20(18)23)5-6-15-10-13(4-8-17(15)21(24,25)26)11-27-12-16-7-9-19(29)28-16/h1-6,8,10,16,27H,7,9,11-12H2,(H,28,29)/b6-5+/t16-/m0/s1.
What are the key properties of (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 487.75 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166151495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).