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

C67H57Cl4F9N8O8 — CID 158381154

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

3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 158381154) has the molecular formula C67H57Cl4F9N8O8 and a molecular weight of 1415.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 158381154
• Molecular Formula: C67H57Cl4F9N8O8
• Molecular Weight: 1415.03 g/mol
• Exact Mass: 1412.29
• IUPAC Name: 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1ncccn1.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C20H17ClF3N3O2.C18H13ClF3N3O2.C15H13ClF3NO2.C14H14ClNO2/c1-3-29-19(28)17-16(13-5-7-14(21)8-6-13)12(2)18(20(22,23)24)27(17)11-15-25-9-4-10-26-15;1-10-14(11-3-5-12(19)6-4-11)15(17(26)27)25(16(10)18(20,21)22)9-13-23-7-2-8-24-13;1-3-22-14(21)12-11(9-4-6-10(16)7-5-9)8(2)13(20-12)15(17,18)19;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,26,27);4-7,20H,3H2,1-2H3;4-8,16H,3H2,1-2H3
• InChIKey: GVUPJRUFTAADJS-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 209.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.03
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?

The IUPAC name of 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 158381154) is 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1ncccn1.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ncccn2)c1C(F)(F)F.

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

The InChIKey is GVUPJRUFTAADJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2.C18H13ClF3N3O2.C15H13ClF3NO2.C14H14ClNO2/c1-3-29-19(28)17-16(13-5-7-14(21)8-6-13)12(2)18(20(22,23)24)27(17)11-15-25-9-4-10-26-15;1-10-14(11-3-5-12(19)6-4-11)15(17(26)27)25(16(10)18(20,21)22)9-13-23-7-2-8-24-13;1-3-22-14(21)12-11(9-4-6-10(16)7-5-9)8(2)13(20-12)15(17,18)19;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,26,27);4-7,20H,3H2,1-2H3;4-8,16H,3H2,1-2H3.

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

3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 1415.03 g/mol, XLogP of 18.48, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158381154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).