1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C67H53Cl4F9N4O8 — CID 161504531

About 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 161504531) has the molecular formula C67H53Cl4F9N4O8 and a molecular weight of 1354.90 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 161504531
• Molecular Formula: C67H53Cl4F9N4O8
• Molecular Weight: 1354.90 g/mol
• Exact Mass: 1354.24
• IUPAC Name: 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)C1=C(C=CN1)C2=CC=C(C=C2)Cl.CCOC(=O)C1=C(C=C(N1)C(F)(F)F)C2=CC=C(C=C2)Cl.CCOC(=O)C1=C(C=C(N1CC2=CC=CC=C2)C(F)(F)F)C3=CC=C(C=C3)Cl.C1=CC=C(C=C1)CN2C(=CC(=C2C(=O)O)C3=CC=C(C=C3)Cl)C(F)(F)F
• InChI: InChI=1S/C21H17ClF3NO2.C19H13ClF3NO2.C14H11ClF3NO2.C13H12ClNO2/c1-2-28-20(27)19-17(15-8-10-16(22)11-9-15)12-18(21(23,24)25)26(19)13-14-6-4-3-5-7-14;20-14-8-6-13(7-9-14)15-10-16(19(21,22)23)24(17(15)18(25)26)11-12-4-2-1-3-5-12;1-2-21-13(20)12-10(7-11(19-12)14(16,17)18)8-3-5-9(15)6-4-8;1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9/h3-12H,2,13H2,1H3;1-10H,11H2,(H,25,26);3-7,19H,2H2,1H3;3-8,15H,2H2,1H3
• InChIKey: WHGUASHWKMTEHS-UHFFFAOYSA-N
• XLogP: —
• TPSA: 158.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: 1640

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1354.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?

The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 161504531) is 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)C1=C(C=CN1)C2=CC=C(C=C2)Cl.CCOC(=O)C1=C(C=C(N1)C(F)(F)F)C2=CC=C(C=C2)Cl.CCOC(=O)C1=C(C=C(N1CC2=CC=CC=C2)C(F)(F)F)C3=CC=C(C=C3)Cl.C1=CC=C(C=C1)CN2C(=CC(=C2C(=O)O)C3=CC=C(C=C3)Cl)C(F)(F)F.

What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?

The InChIKey is WHGUASHWKMTEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO2.C19H13ClF3NO2.C14H11ClF3NO2.C13H12ClNO2/c1-2-28-20(27)19-17(15-8-10-16(22)11-9-15)12-18(21(23,24)25)26(19)13-14-6-4-3-5-7-14;20-14-8-6-13(7-9-14)15-10-16(19(21,22)23)24(17(15)18(25)26)11-12-4-2-1-3-5-12;1-2-21-13(20)12-10(7-11(19-12)14(16,17)18)8-3-5-9(15)6-4-8;1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9/h3-12H,2,13H2,1H3;1-10H,11H2,(H,25,26);3-7,19H,2H2,1H3;3-8,15H,2H2,1H3.

What are the key properties of 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?

1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 1354.90 g/mol, XLogP of not available, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 161504531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).