1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one

C22H27F3N4O — CID 15724497

IUPAC1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
SMILESCn1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1CN1CCCC1=O
InChIInChI=1S/C22H27F3N4O/c1-26-19(7-8-20(26)16-29-9-3-6-21(29)30)15-27-10-12-28(13-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7-8,14H,3,6,9-13,15-16H2,1H3
InChIKeyHKPMQBGPHOLNJP-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.49
Rot. Bonds5

About 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one

1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 15724497) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
PubChem CID15724497
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
SMILESCn1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1CN1CCCC1=O
InChIInChI=1S/C22H27F3N4O/c1-26-19(7-8-20(26)16-29-9-3-6-21(29)30)15-27-10-12-28(13-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7-8,14H,3,6,9-13,15-16H2,1H3
InChIKeyHKPMQBGPHOLNJP-UHFFFAOYSA-N
XLogP3.49
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one (CID 15724497) is 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one is Cn1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1CN1CCCC1=O.
What is the InChIKey of 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is HKPMQBGPHOLNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-26-19(7-8-20(26)16-29-9-3-6-21(29)30)15-27-10-12-28(13-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7-8,14H,3,6,9-13,15-16H2,1H3.
What are the key properties of 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 420.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15724497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).