ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate

C21H16Cl2F3NO2 — CID 86711828

IUPACethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2F3NO2/c1-2-29-20(28)19-17(14-6-8-15(22)9-7-14)11-18(21(24,25)26)27(19)12-13-4-3-5-16(23)10-13/h3-11H,2,12H2,1H3
InChIKeyUVWVPAIUYHZDAB-UHFFFAOYSA-N
MW442.26 g/mol
LogP6.71
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 86711828) has the molecular formula C21H16Cl2F3NO2 and a molecular weight of 442.26 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID86711828
Molecular FormulaC21H16Cl2F3NO2
Molecular Weight442.26 g/mol
Exact Mass441.05
IUPAC Nameethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2F3NO2/c1-2-29-20(28)19-17(14-6-8-15(22)9-7-14)11-18(21(24,25)26)27(19)12-13-4-3-5-16(23)10-13/h3-11H,2,12H2,1H3
InChIKeyUVWVPAIUYHZDAB-UHFFFAOYSA-N
XLogP6.71
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 86711828) is ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is UVWVPAIUYHZDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO2/c1-2-29-20(28)19-17(14-6-8-15(22)9-7-14)11-18(21(24,25)26)27(19)12-13-4-3-5-16(23)10-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 442.26 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 86711828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).