ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

C22H24F3N3O4 — CID 25133045

IUPACethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C22H24F3N3O4/c1-4-32-21(31)18-13(2)17(14(3)26-18)19(29)20(30)28-10-8-27(9-11-28)16-7-5-6-15(12-16)22(23,24)25/h5-7,12,26H,4,8-11H2,1-3H3
InChIKeyIMOGKALIAJTGCX-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.36
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 25133045) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID25133045
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Nameethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C22H24F3N3O4/c1-4-32-21(31)18-13(2)17(14(3)26-18)19(29)20(30)28-10-8-27(9-11-28)16-7-5-6-15(12-16)22(23,24)25/h5-7,12,26H,4,8-11H2,1-3H3
InChIKeyIMOGKALIAJTGCX-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 ≤ 500451.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (CID 25133045) is ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IMOGKALIAJTGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-4-32-21(31)18-13(2)17(14(3)26-18)19(29)20(30)28-10-8-27(9-11-28)16-7-5-6-15(12-16)22(23,24)25/h5-7,12,26H,4,8-11H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 451.45 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 ethyl 3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 25133045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).