(5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C133H118F14N16O17 — CID 158623910

About (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 158623910) has the molecular formula C133H118F14N16O17 and a molecular weight of 2478.47 g/mol. Its IUPAC name is (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 158623910
• Molecular Formula: C133H118F14N16O17
• Molecular Weight: 2478.47 g/mol
• Exact Mass: 2476.86
• IUPAC Name: (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)(C)C)cc3)[C@@H]2c2ccc(C(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)(C)C)cc3)[C@@H]2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)(C)C)cc3)[C@H]2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(C(C)(F)F)nc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)nn1
• InChI: InChI=1S/2C27H24F3N3O4.C27H24F3N3O3.C26H22F3N3O3.C26H24F2N4O3/c2*1-15-5-14-20(32-31-15)33-22(16-8-12-19(13-9-16)37-27(28,29)30)21(24(35)25(33)36)23(34)17-6-10-18(11-7-17)26(2,3)4;1-15-5-14-20(32-31-15)33-22(16-6-12-19(13-7-16)27(28,29)30)21(24(35)25(33)36)23(34)17-8-10-18(11-9-17)26(2,3)4;1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20;1-14(2)16-6-8-17(9-7-16)23(33)21-22(18-10-11-19(29-13-18)26(4,27)28)32(25(35)24(21)34)20-12-5-15(3)30-31-20/h2*5-14,22,34H,1-4H3;5-14,22,34H,1-4H3;4-14,22,33H,1-3H3;5-14,22,33H,1-4H3/t4*22-;/m1001./s1
• InChIKey: DJAANCPUKVYPMM-ZWGMCUQBSA-N
• XLogP: 27.54
• TPSA: 448.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2478.47
LogP ≤ 5	27.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 158623910) is (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)(C)C)cc3)[C@@H]2c2ccc(C(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)(C)C)cc3)[C@@H]2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)(C)C)cc3)[C@H]2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(C(C)(F)F)nc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)nn1.

What is the InChIKey of (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is DJAANCPUKVYPMM-ZWGMCUQBSA-N. The full InChI is InChI=1S/2C27H24F3N3O4.C27H24F3N3O3.C26H22F3N3O3.C26H24F2N4O3/c2*1-15-5-14-20(32-31-15)33-22(16-8-12-19(13-9-16)37-27(28,29)30)21(24(35)25(33)36)23(34)17-6-10-18(11-7-17)26(2,3)4;1-15-5-14-20(32-31-15)33-22(16-6-12-19(13-7-16)27(28,29)30)21(24(35)25(33)36)23(34)17-8-10-18(11-9-17)26(2,3)4;1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20;1-14(2)16-6-8-17(9-7-16)23(33)21-22(18-10-11-19(29-13-18)26(4,27)28)32(25(35)24(21)34)20-12-5-15(3)30-31-20/h2*5-14,22,34H,1-4H3;5-14,22,34H,1-4H3;4-14,22,33H,1-3H3;5-14,22,33H,1-4H3/t4*22-;/m1001./s1.

What are the key properties of (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 2478.47 g/mol, XLogP of 27.54, 20 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5S)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;5-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 158623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).