1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one

C122H105F3N14O8 — CID 162236723

About 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one

1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 162236723) has the molecular formula C122H105F3N14O8 and a molecular weight of 1952.27 g/mol. Its IUPAC name is 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one
• PubChem CID: 162236723
• Molecular Formula: C122H105F3N14O8
• Molecular Weight: 1952.27 g/mol
• Exact Mass: 1950.82
• IUPAC Name: 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one
• SMILES: C/C=C/C(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1-n1cnc(C)c1.C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C33H29N5O2.C30H24F3N3O2.C30H27N3O2.C29H25N3O2/c1-4-29(39)16-25-9-10-26(17-31(25)38-20-23(3)36-21-38)32(40)15-24-8-7-22(2)28(14-24)18-33-35-13-11-30(37-33)27-6-5-12-34-19-27;1-3-25(37)15-21-8-9-22(16-26(21)30(31,32)33)28(38)14-20-7-6-19(2)24(13-20)17-29-35-12-10-27(36-29)23-5-4-11-34-18-23;1-3-5-27(34)17-22-9-11-24(12-10-22)29(35)18-23-8-7-21(2)26(16-23)19-30-32-15-13-28(33-30)25-6-4-14-31-20-25;1-3-26(33)16-21-8-10-23(11-9-21)28(34)17-22-7-6-20(2)25(15-22)18-29-31-14-12-27(32-29)24-5-4-13-30-19-24/h4-14,17,19-21H,1,15-16,18H2,2-3H3;3-13,16,18H,1,14-15,17H2,2H3;3-16,20H,17-19H2,1-2H3;3-15,19H,1,16-18H2,2H3/b;;5-3+
• InChIKey: ZWDSSPJIHXMPIY-SXMYUENQSA-N
• XLogP: 22.55
• TPSA: 309.06 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.27
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one?

The IUPAC name of 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one (CID 162236723) is 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one is C/C=C/C(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1-n1cnc(C)c1.C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.

What is the InChIKey of 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one?

The InChIKey is ZWDSSPJIHXMPIY-SXMYUENQSA-N. The full InChI is InChI=1S/C33H29N5O2.C30H24F3N3O2.C30H27N3O2.C29H25N3O2/c1-4-29(39)16-25-9-10-26(17-31(25)38-20-23(3)36-21-38)32(40)15-24-8-7-22(2)28(14-24)18-33-35-13-11-30(37-33)27-6-5-12-34-19-27;1-3-25(37)15-21-8-9-22(16-26(21)30(31,32)33)28(38)14-20-7-6-19(2)24(13-20)17-29-35-12-10-27(36-29)23-5-4-11-34-18-23;1-3-5-27(34)17-22-9-11-24(12-10-22)29(35)18-23-8-7-21(2)26(16-23)19-30-32-15-13-28(33-30)25-6-4-14-31-20-25;1-3-26(33)16-21-8-10-23(11-9-21)28(34)17-22-7-6-20(2)25(15-22)18-29-31-14-12-27(32-29)24-5-4-13-30-19-24/h4-14,17,19-21H,1,15-16,18H2,2-3H3;3-13,16,18H,1,14-15,17H2,2H3;3-16,20H,17-19H2,1-2H3;3-15,19H,1,16-18H2,2H3/b;;5-3+;.

What are the key properties of 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one?

1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 1952.27 g/mol, XLogP of 22.55, 37 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 162236723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).