3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one

C109H126F9N7O21 — CID 159122278

About 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one

3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one (PubChem CID 159122278) has the molecular formula C109H126F9N7O21 and a molecular weight of 2041.22 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one.

Molecular Properties

• Compound Name: 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one
• PubChem CID: 159122278
• Molecular Formula: C109H126F9N7O21
• Molecular Weight: 2041.22 g/mol
• Exact Mass: 2039.89
• IUPAC Name: 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one
• SMILES: COC(=O)C1(C2(O)CCOCC2)CC(=O)N(c2c(C)cccc2C)C1.COC(=O)C1(C2=CCOCC2)CC(=O)N(c2c(C)cccc2C)C1.COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1.Cc1cc(NC(=O)C2(C3=CCOCC3)CC(=O)N(c3c(C)cccc3C)C2)cc(C(F)(F)F)c1.Cc1cccc(C)c1N1CC(C(=O)O)(C2=CCOCC2)CC1=O.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CCOCC1
• InChI: InChI=1S/C26H27F3N2O3.C19H25NO5.C19H23NO4.C18H21NO4.C14H17NO3.C8H5F6N.C5H8O2/c1-16-11-20(26(27,28)29)13-21(12-16)30-24(33)25(19-7-9-34-10-8-19)14-22(32)31(15-25)23-17(2)5-4-6-18(23)3;1-13-5-4-6-14(2)16(13)20-12-18(11-15(20)21,17(22)24-3)19(23)7-9-25-10-8-19;1-13-5-4-6-14(2)17(13)20-12-19(11-16(20)21,18(22)23-3)15-7-9-24-10-8-15;1-12-4-3-5-13(2)16(12)19-11-18(17(21)22,10-15(19)20)14-6-8-23-9-7-14;1-9-5-4-6-10(2)13(9)15-8-11(7-12(15)16)14(17)18-3;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;6-5-1-3-7-4-2-5/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,30,33);4-6,23H,7-12H2,1-3H3;4-7H,8-12H2,1-3H3;3-6H,7-11H2,1-2H3,(H,21,22);4-6,11H,7-8H2,1-3H3;1-3H,15H2;1-4H2
• InChIKey: KFVOLAYGJJTUQY-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 356.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.22
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one?

The IUPAC name of 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one (CID 159122278) is 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one.

What is the SMILES notation for 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one?

The canonical SMILES for 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one is COC(=O)C1(C2(O)CCOCC2)CC(=O)N(c2c(C)cccc2C)C1.COC(=O)C1(C2=CCOCC2)CC(=O)N(c2c(C)cccc2C)C1.COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1.Cc1cc(NC(=O)C2(C3=CCOCC3)CC(=O)N(c3c(C)cccc3C)C2)cc(C(F)(F)F)c1.Cc1cccc(C)c1N1CC(C(=O)O)(C2=CCOCC2)CC1=O.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CCOCC1.

What is the InChIKey of 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one?

The InChIKey is KFVOLAYGJJTUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3.C19H25NO5.C19H23NO4.C18H21NO4.C14H17NO3.C8H5F6N.C5H8O2/c1-16-11-20(26(27,28)29)13-21(12-16)30-24(33)25(19-7-9-34-10-8-19)14-22(32)31(15-25)23-17(2)5-4-6-18(23)3;1-13-5-4-6-14(2)16(13)20-12-18(11-15(20)21,17(22)24-3)19(23)7-9-25-10-8-19;1-13-5-4-6-14(2)17(13)20-12-19(11-16(20)21,18(22)23-3)15-7-9-24-10-8-15;1-12-4-3-5-13(2)16(12)19-11-18(17(21)22,10-15(19)20)14-6-8-23-9-7-14;1-9-5-4-6-10(2)13(9)15-8-11(7-12(15)16)14(17)18-3;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;6-5-1-3-7-4-2-5/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,30,33);4-6,23H,7-12H2,1-3H3;4-7H,8-12H2,1-3H3;3-6H,7-11H2,1-2H3,(H,21,22);4-6,11H,7-8H2,1-3H3;1-3H,15H2;1-4H2.

What are the key properties of 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one?

3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one has a molecular weight of 2041.22 g/mol, XLogP of 17.59, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one is sourced from PubChem (CID 159122278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).