1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C20H20BrF3N2O — CID 86884934

IUPAC1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(NCc1cccc(Br)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20BrF3N2O/c21-17-7-1-4-14(10-17)12-25-18(13-26-9-3-8-19(26)27)15-5-2-6-16(11-15)20(22,23)24/h1-2,4-7,10-11,18,25H,3,8-9,12-13H2
InChIKeyUOLFRKFVEJNACU-UHFFFAOYSA-N
MW441.29 g/mol
LogP4.92
Rot. Bonds6

About 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 86884934) has the molecular formula C20H20BrF3N2O and a molecular weight of 441.29 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID86884934
Molecular FormulaC20H20BrF3N2O
Molecular Weight441.29 g/mol
Exact Mass440.07
IUPAC Name1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(NCc1cccc(Br)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20BrF3N2O/c21-17-7-1-4-14(10-17)12-25-18(13-26-9-3-8-19(26)27)15-5-2-6-16(11-15)20(22,23)24/h1-2,4-7,10-11,18,25H,3,8-9,12-13H2
InChIKeyUOLFRKFVEJNACU-UHFFFAOYSA-N
XLogP4.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 86884934) is 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is O=C1CCCN1CC(NCc1cccc(Br)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is UOLFRKFVEJNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O/c21-17-7-1-4-14(10-17)12-25-18(13-26-9-3-8-19(26)27)15-5-2-6-16(11-15)20(22,23)24/h1-2,4-7,10-11,18,25H,3,8-9,12-13H2.
What are the key properties of 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 441.29 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 86884934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).