(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one

C109H71Cl2F31N18O7S — CID 158279134

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one (PubChem CID 158279134) has the molecular formula C109H71Cl2F31N18O7S and a molecular weight of 2436.80 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one
• PubChem CID: 158279134
• Molecular Formula: C109H71Cl2F31N18O7S
• Molecular Weight: 2436.80 g/mol
• Exact Mass: 2434.44
• IUPAC Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(F)n1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(Cl)nc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(Cl)c1.CN1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1
• InChI: InChI=1S/C26H23F6N5O3S.C21H12ClF6N3O.C21H12F7N3O.C21H13F6N3O.C20H11ClF6N4O/c1-36-7-9-37(10-8-36)41(39,40)21-4-2-3-16(13-21)22(23(33)38)15-20-5-6-34-24(35-20)17-11-18(25(27,28)29)14-19(12-17)26(30,31)32;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(32)16(17-3-2-4-18(22)31-17)10-15-5-6-29-19(30-15)12-7-13(20(23,24)25)9-14(8-12)21(26,27)28;1-12(31)18(13-2-5-28-6-3-13)11-17-4-7-29-19(30-17)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27;1-10(32)16(12-8-29-18(21)30-9-12)7-15-2-3-28-17(31-15)11-4-13(19(22,23)24)6-14(5-11)20(25,26)27/h2-6,11-15H,7-10H2,1H3,(H2,33,38);2*2-10H,1H3;2-11H,1H3;2-9H,1H3/b22-15+;18-8-;16-10-;18-11-;16-7-
• InChIKey: GJZKLSYCLVVHEK-LUPOUYDBSA-N
• XLogP: 27.81
• TPSA: 345.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.80
LogP ≤ 5	27.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one?

The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one (CID 158279134) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one.

What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one?

The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(F)n1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(Cl)nc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(Cl)c1.CN1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1.

What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one?

The InChIKey is GJZKLSYCLVVHEK-LUPOUYDBSA-N. The full InChI is InChI=1S/C26H23F6N5O3S.C21H12ClF6N3O.C21H12F7N3O.C21H13F6N3O.C20H11ClF6N4O/c1-36-7-9-37(10-8-36)41(39,40)21-4-2-3-16(13-21)22(23(33)38)15-20-5-6-34-24(35-20)17-11-18(25(27,28)29)14-19(12-17)26(30,31)32;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(32)16(17-3-2-4-18(22)31-17)10-15-5-6-29-19(30-15)12-7-13(20(23,24)25)9-14(8-12)21(26,27)28;1-12(31)18(13-2-5-28-6-3-13)11-17-4-7-29-19(30-17)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27;1-10(32)16(12-8-29-18(21)30-9-12)7-15-2-3-28-17(31-15)11-4-13(19(22,23)24)6-14(5-11)20(25,26)27/h2-6,11-15H,7-10H2,1H3,(H2,33,38);2*2-10H,1H3;2-11H,1H3;2-9H,1H3/b22-15+;18-8-;16-10-;18-11-;16-7-.

What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one?

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one has a molecular weight of 2436.80 g/mol, XLogP of 27.81, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one is sourced from PubChem (CID 158279134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).