3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C51H55F9N4O5 — CID 123723411

About 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 123723411) has the molecular formula C51H55F9N4O5 and a molecular weight of 975.01 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 123723411
• Molecular Formula: C51H55F9N4O5
• Molecular Weight: 975.01 g/mol
• Exact Mass: 974.40
• IUPAC Name: 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)C1(C2CCC2)CC(=O)N(c2c(C)cccc2C)C1.Cc1cc(NC(=O)C2(C3CCC3)CC(=O)N(c3c(C)cccc3C)C2)cc(C(F)(F)F)c1.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27F3N2O2.C18H23NO3.C8H5F6N/c1-15-10-19(25(26,27)28)12-20(11-15)29-23(32)24(18-8-5-9-18)13-21(31)30(14-24)22-16(2)6-4-7-17(22)3;1-12-6-4-7-13(2)16(12)19-11-18(10-15(19)20,17(21)22-3)14-8-5-9-14;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h4,6-7,10-12,18H,5,8-9,13-14H2,1-3H3,(H,29,32);4,6-7,14H,5,8-11H2,1-3H3;1-3H,15H2
• InChIKey: VUYOEPOTZXYJEG-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.01
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 123723411) is 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(C2CCC2)CC(=O)N(c2c(C)cccc2C)C1.Cc1cc(NC(=O)C2(C3CCC3)CC(=O)N(c3c(C)cccc3C)C2)cc(C(F)(F)F)c1.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is VUYOEPOTZXYJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2.C18H23NO3.C8H5F6N/c1-15-10-19(25(26,27)28)12-20(11-15)29-23(32)24(18-8-5-9-18)13-21(31)30(14-24)22-16(2)6-4-7-17(22)3;1-12-6-4-7-13(2)16(12)19-11-18(10-15(19)20,17(21)22-3)14-8-5-9-14;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h4,6-7,10-12,18H,5,8-9,13-14H2,1-3H3,(H,29,32);4,6-7,14H,5,8-11H2,1-3H3;1-3H,15H2.

What are the key properties of 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 975.01 g/mol, XLogP of 12.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 123723411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).