1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate

C22H26F3N3O4 — CID 174595683

IUPAC1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate
SMILESCCOC=O.Cc1c[nH]c(C)c1C(=O)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F3N3O2.C3H6O2/c1-12-11-23-13(2)16(12)17(26)18(27)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22;1-2-5-3-4/h3-5,10-11,23H,6-9H2,1-2H3;3H,2H2,1H3
InChIKeyPGAUEKTVFNFLRB-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.36
Rot. Bonds5

About 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate

1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate (PubChem CID 174595683) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate.

Molecular Properties

Compound Name1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate
PubChem CID174595683
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate
SMILESCCOC=O.Cc1c[nH]c(C)c1C(=O)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F3N3O2.C3H6O2/c1-12-11-23-13(2)16(12)17(26)18(27)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22;1-2-5-3-4/h3-5,10-11,23H,6-9H2,1-2H3;3H,2H2,1H3
InChIKeyPGAUEKTVFNFLRB-UHFFFAOYSA-N
XLogP3.36
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylic acid
CID 25133043
1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 141222165
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34369018
1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 163972177
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-methyl-1H-indole-3-carboxylate
CID 35193455
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 132672152
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 112791328
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate?
The IUPAC name of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate (CID 174595683) is 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate.
What is the SMILES notation for 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate?
The canonical SMILES for 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate is CCOC=O.Cc1c[nH]c(C)c1C(=O)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate?
The InChIKey is PGAUEKTVFNFLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2.C3H6O2/c1-12-11-23-13(2)16(12)17(26)18(27)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22;1-2-5-3-4/h3-5,10-11,23H,6-9H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate?
1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate has a molecular weight of 453.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate is sourced from PubChem (CID 174595683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).