(5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C111H108F5N19O9S4 — CID 159856750

About (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159856750) has the molecular formula C111H108F5N19O9S4 and a molecular weight of 2075.47 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159856750
• Molecular Formula: C111H108F5N19O9S4
• Molecular Weight: 2075.47 g/mol
• Exact Mass: 2073.74
• IUPAC Name: (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccccc1-c1ncccc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccccc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4cccnc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
• InChI: InChI=1S/C28H26F3N5O3S.C28H27FN4O2S.C28H29N5O2S.C27H26FN5O2S/c29-28(30,31)39-22-5-1-3-18(14-22)25-19(4-2-11-33-25)16-34-20-8-6-17(7-9-20)13-24-32-12-10-21(35-24)15-23-26(37)36-27(38)40-23;29-21-9-8-20(24(15-21)19-4-2-1-3-5-19)17-31-22-10-6-18(7-11-22)14-26-30-13-12-23(32-26)16-25-27(34)33-28(35)36-25;1-18-5-2-3-7-23(18)26-20(6-4-13-30-26)17-31-21-10-8-19(9-11-21)15-25-29-14-12-22(32-25)16-24-27(34)33-28(35)36-24;28-20-6-5-19(23(13-20)18-2-1-10-29-15-18)16-31-21-7-3-17(4-8-21)12-25-30-11-9-22(32-25)14-24-26(34)33-27(35)36-24/h1-5,10-12,14-15,17,20,34H,6-9,13,16H2,(H,36,37,38);1-5,8-9,12-13,15-16,18,22,31H,6-7,10-11,14,17H2,(H,33,34,35);2-7,12-14,16,19,21,31H,8-11,15,17H2,1H3,(H,33,34,35);1-2,5-6,9-11,13-15,17,21,31H,3-4,7-8,12,16H2,(H,33,34,35)/b23-15-;25-16-;24-16-;24-14-
• InChIKey: NQPXRBGRWOFDJN-QIQUOWKYSA-N
• XLogP: 21.10
• TPSA: 383.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2075.47
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159856750) is (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccccc1-c1ncccc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccccc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4cccnc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NQPXRBGRWOFDJN-QIQUOWKYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S.C28H27FN4O2S.C28H29N5O2S.C27H26FN5O2S/c29-28(30,31)39-22-5-1-3-18(14-22)25-19(4-2-11-33-25)16-34-20-8-6-17(7-9-20)13-24-32-12-10-21(35-24)15-23-26(37)36-27(38)40-23;29-21-9-8-20(24(15-21)19-4-2-1-3-5-19)17-31-22-10-6-18(7-11-22)14-26-30-13-12-23(32-26)16-25-27(34)33-28(35)36-25;1-18-5-2-3-7-23(18)26-20(6-4-13-30-26)17-31-21-10-8-19(9-11-21)15-25-29-14-12-22(32-25)16-24-27(34)33-28(35)36-24;28-20-6-5-19(23(13-20)18-2-1-10-29-15-18)16-31-21-7-3-17(4-8-21)12-25-30-11-9-22(32-25)14-24-26(34)33-27(35)36-24/h1-5,10-12,14-15,17,20,34H,6-9,13,16H2,(H,36,37,38);1-5,8-9,12-13,15-16,18,22,31H,6-7,10-11,14,17H2,(H,33,34,35);2-7,12-14,16,19,21,31H,8-11,15,17H2,1H3,(H,33,34,35);1-2,5-6,9-11,13-15,17,21,31H,3-4,7-8,12,16H2,(H,33,34,35)/b23-15-;25-16-;24-16-;24-14-.

What are the key properties of (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2075.47 g/mol, XLogP of 21.10, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2-methylphenyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159856750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).