(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide

C96H65ClF29N11O8S2 — CID 160565155

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 160565155) has the molecular formula C96H65ClF29N11O8S2 and a molecular weight of 2151.17 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
• PubChem CID: 160565155
• Molecular Formula: C96H65ClF29N11O8S2
• Molecular Weight: 2151.17 g/mol
• Exact Mass: 2149.37
• IUPAC Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)c(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1F.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1.CC1CCN(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/C27H24F6N4O3S.C25H17F8N3O3S.C22H12ClF7N2O.C22H12F8N2O/c1-16-6-9-37(10-7-16)41(39,40)22-4-2-3-17(13-22)23(24(34)38)15-21-5-8-35-25(36-21)18-11-19(26(28,29)30)14-20(12-18)27(31,32)33;1-14(37)21(15-2-4-20(5-3-15)40(38,39)36-12-23(26,27)13-36)11-19-6-7-34-22(35-19)16-8-17(24(28,29)30)10-18(9-16)25(31,32)33;1-11(33)17(12-2-3-18(23)19(24)8-12)10-16-4-5-31-20(32-16)13-6-14(21(25,26)27)9-15(7-13)22(28,29)30;1-11(33)18(17-3-2-15(23)9-19(17)24)10-16-4-5-31-20(32-16)12-6-13(21(25,26)27)8-14(7-12)22(28,29)30/h2-5,8,11-16H,6-7,9-10H2,1H3,(H2,34,38);2-11H,12-13H2,1H3;2*2-10H,1H3/b23-15+;21-11-;17-10-;18-10-
• InChIKey: QZUZPHHMMWXIMI-UAPPNAGYSA-N
• XLogP: 25.27
• TPSA: 272.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2151.17
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?

The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 160565155) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?

The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)c(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1F.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1.CC1CCN(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-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?

The InChIKey is QZUZPHHMMWXIMI-UAPPNAGYSA-N. The full InChI is InChI=1S/C27H24F6N4O3S.C25H17F8N3O3S.C22H12ClF7N2O.C22H12F8N2O/c1-16-6-9-37(10-7-16)41(39,40)22-4-2-3-17(13-22)23(24(34)38)15-21-5-8-35-25(36-21)18-11-19(26(28,29)30)14-20(12-18)27(31,32)33;1-14(37)21(15-2-4-20(5-3-15)40(38,39)36-12-23(26,27)13-36)11-19-6-7-34-22(35-19)16-8-17(24(28,29)30)10-18(9-16)25(31,32)33;1-11(33)17(12-2-3-18(23)19(24)8-12)10-16-4-5-31-20(32-16)13-6-14(21(25,26)27)9-15(7-13)22(28,29)30;1-11(33)18(17-3-2-15(23)9-19(17)24)10-16-4-5-31-20(32-16)12-6-13(21(25,26)27)8-14(7-12)22(28,29)30/h2-5,8,11-16H,6-7,9-10H2,1H3,(H2,34,38);2-11H,12-13H2,1H3;2*2-10H,1H3/b23-15+;21-11-;17-10-;18-10-.

What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 2151.17 g/mol, XLogP of 25.27, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-chloro-3-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,4-difluorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 160565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).