(5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C₁₄₂H₁₃₇F₇N₁₈O₁₁S₅ — CID 158887678

About (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158887678) has the molecular formula C₁₄₂H₁₃₇F₇N₁₈O₁₁S₅ and a molecular weight of 2565.09 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158887678
• Molecular Formula: C₁₄₂H₁₃₇F₇N₁₈O₁₁S₅
• Molecular Weight: 2565.09 g/mol
• Exact Mass: 2562.92
• IUPAC Name: (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccccc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccccc4-c4ccncc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccc(C(F)(F)F)cc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(C(F)(F)F)c4)CC3)n2)S1
• InChI: InChI=1S/2C29H27F3N4O2S.C29H28FN3O2S.C28H28N4O2S.C27H27N3O3S/c30-29(31,32)21-5-1-3-19(14-21)28-20(4-2-11-34-28)17-35-22-8-6-18(7-9-22)13-26-33-12-10-23(36-26)15-25-24(37)16-27(38)39-25;30-29(31,32)21-7-5-19(6-8-21)28-20(2-1-12-34-28)17-35-22-9-3-18(4-10-22)14-26-33-13-11-23(36-26)15-25-24(37)16-27(38)39-25;30-22-9-8-21(25(15-22)20-4-2-1-3-5-20)18-32-23-10-6-19(7-11-23)14-28-31-13-12-24(33-28)16-27-26(34)17-29(35)36-27;33-25-17-28(34)35-26(25)16-23-11-14-30-27(32-23)15-19-5-7-22(8-6-19)31-18-21-3-1-2-4-24(21)20-9-12-29-13-10-20;31-23-16-27(32)34-25(23)15-21-11-12-28-26(30-21)14-18-7-9-20(10-8-18)29-17-19-4-1-2-5-22(19)24-6-3-13-33-24/h1-5,10-12,14-15,18,22,35H,6-9,13,16-17H2;1-2,5-8,11-13,15,18,22,35H,3-4,9-10,14,16-17H2;1-5,8-9,12-13,15-16,19,23,32H,6-7,10-11,14,17-18H2;1-4,9-14,16,19,22,31H,5-8,15,17-18H2;1-6,11-13,15,18,20,29H,7-10,14,16-17H2/b2*25-15-;27-16-;26-16-;25-15-
• InChIKey: JDVJFPODEHEPKE-DCUBEBEJSA-N
• XLogP: 28.00
• TPSA: 411.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2565.09
LogP ≤ 5	28.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158887678) is (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccccc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccccc4-c4ccncc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccc(C(F)(F)F)cc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(C(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]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is JDVJFPODEHEPKE-DCUBEBEJSA-N. The full InChI is InChI=1S/2C29H27F3N4O2S.C29H28FN3O2S.C28H28N4O2S.C27H27N3O3S/c30-29(31,32)21-5-1-3-19(14-21)28-20(4-2-11-34-28)17-35-22-8-6-18(7-9-22)13-26-33-12-10-23(36-26)15-25-24(37)16-27(38)39-25;30-29(31,32)21-7-5-19(6-8-21)28-20(2-1-12-34-28)17-35-22-9-3-18(4-10-22)14-26-33-13-11-23(36-26)15-25-24(37)16-27(38)39-25;30-22-9-8-21(25(15-22)20-4-2-1-3-5-20)18-32-23-10-6-19(7-11-23)14-28-31-13-12-24(33-28)16-27-26(34)17-29(35)36-27;33-25-17-28(34)35-26(25)16-23-11-14-30-27(32-23)15-19-5-7-22(8-6-19)31-18-21-3-1-2-4-24(21)20-9-12-29-13-10-20;31-23-16-27(32)34-25(23)15-21-11-12-28-26(30-21)14-18-7-9-20(10-8-18)29-17-19-4-1-2-5-22(19)24-6-3-13-33-24/h1-5,10-12,14-15,18,22,35H,6-9,13,16-17H2;1-2,5-8,11-13,15,18,22,35H,3-4,9-10,14,16-17H2;1-5,8-9,12-13,15-16,19,23,32H,6-7,10-11,14,17-18H2;1-4,9-14,16,19,22,31H,5-8,15,17-18H2;1-6,11-13,15,18,20,29H,7-10,14,16-17H2/b2*25-15-;27-16-;26-16-;25-15-.

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

(5Z)-5-[[2-[[4-[(4-fluoro-2-phenylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2565.09 g/mol, XLogP of 28.00, 35 rotatable bonds, 5 hydrogen bond donors, and 34 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]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-4-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158887678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158887678 — identifiers, structure, computed properties (public domain)

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