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

C22H18Cl2F3NO2 — CID 86711824

IUPACethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H18Cl2F3NO2/c1-3-30-21(29)19-18(15-7-9-16(23)10-8-15)13(2)20(22(25,26)27)28(19)12-14-5-4-6-17(24)11-14/h4-11H,3,12H2,1-2H3
InChIKeyKCDCZVIUIVXNCL-UHFFFAOYSA-N
MW456.29 g/mol
LogP7.01
Rot. Bonds5

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

ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 86711824) has the molecular formula C22H18Cl2F3NO2 and a molecular weight of 456.29 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID86711824
Molecular FormulaC22H18Cl2F3NO2
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC Nameethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H18Cl2F3NO2/c1-3-30-21(29)19-18(15-7-9-16(23)10-8-15)13(2)20(22(25,26)27)28(19)12-14-5-4-6-17(24)11-14/h4-11H,3,12H2,1-2H3
InChIKeyKCDCZVIUIVXNCL-UHFFFAOYSA-N
XLogP7.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-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]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 86711824) is ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is KCDCZVIUIVXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO2/c1-3-30-21(29)19-18(15-7-9-16(23)10-8-15)13(2)20(22(25,26)27)28(19)12-14-5-4-6-17(24)11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 456.29 g/mol, XLogP of 7.01, 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]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 86711824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).