3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C65H68Cl4F6N4O8 — CID 157403386

About 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 157403386) has the molecular formula C65H68Cl4F6N4O8 and a molecular weight of 1289.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 157403386
• Molecular Formula: C65H68Cl4F6N4O8
• Molecular Weight: 1289.08 g/mol
• Exact Mass: 1286.37
• IUPAC Name: 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1C(C)C.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)cn1C(C)C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C(C)C)c1C(F)(F)F
• InChI: InChI=1S/C18H19ClF3NO2.C17H20ClNO2.C16H15ClF3NO2.C14H14ClNO2/c1-5-25-17(24)15-14(12-6-8-13(19)9-7-12)11(4)16(18(20,21)22)23(15)10(2)3;1-5-21-17(20)16-15(12(4)10-19(16)11(2)3)13-6-8-14(18)9-7-13;1-8(2)21-13(15(22)23)12(9(3)14(21)16(18,19)20)10-4-6-11(17)7-5-10;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10/h6-10H,5H2,1-4H3;6-11H,5H2,1-4H3;4-8H,1-3H3,(H,22,23);4-8,16H,3H2,1-2H3
• InChIKey: BNKYTADWDLLNQL-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 146.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.08
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 157403386) is 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1C(C)C.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)cn1C(C)C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C(C)C)c1C(F)(F)F.

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

The InChIKey is BNKYTADWDLLNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO2.C17H20ClNO2.C16H15ClF3NO2.C14H14ClNO2/c1-5-25-17(24)15-14(12-6-8-13(19)9-7-12)11(4)16(18(20,21)22)23(15)10(2)3;1-5-21-17(20)16-15(12(4)10-19(16)11(2)3)13-6-8-14(18)9-7-13;1-8(2)21-13(15(22)23)12(9(3)14(21)16(18,19)20)10-4-6-11(17)7-5-10;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10/h6-10H,5H2,1-4H3;6-11H,5H2,1-4H3;4-8H,1-3H3,(H,22,23);4-8,16H,3H2,1-2H3.

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

3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1289.08 g/mol, XLogP of 20.00, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157403386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).