(E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one

C108H65F32N15O5 — CID 160761973

About (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one

(E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one (PubChem CID 160761973) has the molecular formula C108H65F32N15O5 and a molecular weight of 2260.74 g/mol. Its IUPAC name is (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one
• PubChem CID: 160761973
• Molecular Formula: C108H65F32N15O5
• Molecular Weight: 2260.74 g/mol
• Exact Mass: 2259.48
• IUPAC Name: (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one
• SMILES: C#Cc1cncc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C)c(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(F)c1.CC(=O)/C(=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
• InChI: InChI=1S/C23H15F7N2O.C22H12F6N4O.C22H14F6N2O.C21H12F7N3O.C20H12F6N4O/c1-12-3-4-14(9-20(12)24)19(13(2)33)11-18-5-6-31-21(32-18)15-7-16(22(25,26)27)10-17(8-15)23(28,29)30;1-2-12-5-14(11-30-10-12)18(19(29)33)9-17-3-4-31-20(32-17)13-6-15(21(23,24)25)8-16(7-13)22(26,27)28;1-13(31)19(14-5-3-2-4-6-14)12-18-7-8-29-20(30-18)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28;1-11(32)18(13-6-16(22)10-29-9-13)8-17-2-3-30-19(31-17)12-4-14(20(23,24)25)7-15(5-12)21(26,27)28;1-11(31)17(13-6-28-10-29-7-13)5-16-8-27-9-18(30-16)12-2-14(19(21,22)23)4-15(3-12)20(24,25)26/h3-11H,1-2H3;1,3-11H,(H2,29,33);2-12H,1H3;2-10H,1H3;2-10H,1H3/b19-11-;18-9+;19-12-;18-8-;17-5-
• InChIKey: RYELKPCDSDJJBN-AZKJXVEQSA-N
• XLogP: 28.60
• TPSA: 291.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2260.74
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one?

The IUPAC name of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one (CID 160761973) is (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one.

What is the SMILES notation for (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one?

The canonical SMILES for (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one is C#Cc1cncc(/C(=C\c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C)c(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(F)c1.CC(=O)/C(=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.

What is the InChIKey of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one?

The InChIKey is RYELKPCDSDJJBN-AZKJXVEQSA-N. The full InChI is InChI=1S/C23H15F7N2O.C22H12F6N4O.C22H14F6N2O.C21H12F7N3O.C20H12F6N4O/c1-12-3-4-14(9-20(12)24)19(13(2)33)11-18-5-6-31-21(32-18)15-7-16(22(25,26)27)10-17(8-15)23(28,29)30;1-2-12-5-14(11-30-10-12)18(19(29)33)9-17-3-4-31-20(32-17)13-6-15(21(23,24)25)8-16(7-13)22(26,27)28;1-13(31)19(14-5-3-2-4-6-14)12-18-7-8-29-20(30-18)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28;1-11(32)18(13-6-16(22)10-29-9-13)8-17-2-3-30-19(31-17)12-4-14(20(23,24)25)7-15(5-12)21(26,27)28;1-11(31)17(13-6-28-10-29-7-13)5-16-8-27-9-18(30-16)12-2-14(19(21,22)23)4-15(3-12)20(24,25)26/h3-11H,1-2H3;1,3-11H,(H2,29,33);2-12H,1H3;2-10H,1H3;2-10H,1H3/b19-11-;18-9+;19-12-;18-8-;17-5-.

What are the key properties of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one?

(E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one has a molecular weight of 2260.74 g/mol, XLogP of 28.60, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(5-ethynyl-3-pyridinyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-fluoro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-phenylbut-3-en-2-one is sourced from PubChem (CID 160761973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).