(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide

C98H69Cl2F26N13O8S2 — CID 162102786

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide (PubChem CID 162102786) has the molecular formula C98H69Cl2F26N13O8S2 and a molecular weight of 2185.70 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide
• PubChem CID: 162102786
• Molecular Formula: C98H69Cl2F26N13O8S2
• Molecular Weight: 2185.70 g/mol
• Exact Mass: 2183.38
• IUPAC Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(Cl)c1Cl.CC1(F)CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1.CC1(F)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)C1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc2c(c1)CC=C2
• InChI: InChI=1S/C27H23F7N4O3S.C25H19F7N4O3S.C24H15F6N3O.C22H12Cl2F6N2O/c1-25(28)6-9-38(10-7-25)42(40,41)21-4-2-3-16(13-21)22(23(35)39)15-20-5-8-36-24(37-20)17-11-18(26(29,30)31)14-19(12-17)27(32,33)34;1-23(26)12-36(13-23)40(38,39)19-4-2-3-14(9-19)20(21(33)37)11-18-5-6-34-22(35-18)15-7-16(24(27,28)29)10-17(8-15)25(30,31)32;25-23(26,27)17-9-16(10-18(11-17)24(28,29)30)22-32-7-6-19(33-22)12-20(21(31)34)15-5-4-13-2-1-3-14(13)8-15;1-11(33)17(16-3-2-4-18(23)19(16)24)10-15-5-6-31-20(32-15)12-7-13(21(25,26)27)9-14(8-12)22(28,29)30/h2-5,8,11-15H,6-7,9-10H2,1H3,(H2,35,39);2-11H,12-13H2,1H3,(H2,33,37);1-2,4-12H,3H2,(H2,31,34);2-10H,1H3/b22-15+;20-11+;20-12+;17-10-
• InChIKey: ZFCNGMHWQBAVAP-UQAYZXNNSA-N
• XLogP: 24.05
• TPSA: 324.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.70
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	3
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-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide?

The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide (CID 162102786) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide?

The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(Cl)c1Cl.CC1(F)CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1.CC1(F)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)C1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc2c(c1)CC=C2.

What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide?

The InChIKey is ZFCNGMHWQBAVAP-UQAYZXNNSA-N. The full InChI is InChI=1S/C27H23F7N4O3S.C25H19F7N4O3S.C24H15F6N3O.C22H12Cl2F6N2O/c1-25(28)6-9-38(10-7-25)42(40,41)21-4-2-3-16(13-21)22(23(35)39)15-20-5-8-36-24(37-20)17-11-18(26(29,30)31)14-19(12-17)27(32,33)34;1-23(26)12-36(13-23)40(38,39)19-4-2-3-14(9-19)20(21(33)37)11-18-5-6-34-22(35-18)15-7-16(24(27,28)29)10-17(8-15)25(30,31)32;25-23(26,27)17-9-16(10-18(11-17)24(28,29)30)22-32-7-6-19(33-22)12-20(21(31)34)15-5-4-13-2-1-3-14(13)8-15;1-11(33)17(16-3-2-4-18(23)19(16)24)10-15-5-6-31-20(32-15)12-7-13(21(25,26)27)9-14(8-12)22(28,29)30/h2-5,8,11-15H,6-7,9-10H2,1H3,(H2,35,39);2-11H,12-13H2,1H3,(H2,33,37);1-2,4-12H,3H2,(H2,31,34);2-10H,1H3/b22-15+;20-11+;20-12+;17-10-.

What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide?

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide has a molecular weight of 2185.70 g/mol, XLogP of 24.05, 20 rotatable bonds, 3 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-(2,3-dichlorophenyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoro-4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3H-inden-5-yl)prop-2-enamide is sourced from PubChem (CID 162102786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).