ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate

C22H19Cl2F2N3O2 — CID 67954347

IUPACethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCN2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H19Cl2F2N3O2/c1-2-31-22(30)19-20(12-8-9-15(25)14(24)11-12)29(17-7-3-5-13(23)18(17)26)21(28-19)16-6-4-10-27-16/h3,5,7-9,11,16,27H,2,4,6,10H2,1H3
InChIKeyMFTMKGJYPKVTEW-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.73
Rot. Bonds5

About ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate

ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate (PubChem CID 67954347) has the molecular formula C22H19Cl2F2N3O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate
PubChem CID67954347
Molecular FormulaC22H19Cl2F2N3O2
Molecular Weight466.32 g/mol
Exact Mass465.08
IUPAC Nameethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCN2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H19Cl2F2N3O2/c1-2-31-22(30)19-20(12-8-9-15(25)14(24)11-12)29(17-7-3-5-13(23)18(17)26)21(28-19)16-6-4-10-27-16/h3,5,7-9,11,16,27H,2,4,6,10H2,1H3
InChIKeyMFTMKGJYPKVTEW-UHFFFAOYSA-N
XLogP5.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate (CID 67954347) is ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate is CCOC(=O)c1nc(C2CCCN2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate?
The InChIKey is MFTMKGJYPKVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O2/c1-2-31-22(30)19-20(12-8-9-15(25)14(24)11-12)29(17-7-3-5-13(23)18(17)26)21(28-19)16-6-4-10-27-16/h3,5,7-9,11,16,27H,2,4,6,10H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate?
ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate has a molecular weight of 466.32 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 67954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).