(E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one

C99H76F25N13O10S2 — CID 158588281

About (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one

(E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one (PubChem CID 158588281) has the molecular formula C99H76F25N13O10S2 and a molecular weight of 2146.86 g/mol. Its IUPAC name is (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one
• PubChem CID: 158588281
• Molecular Formula: C99H76F25N13O10S2
• Molecular Weight: 2146.86 g/mol
• Exact Mass: 2145.49
• IUPAC Name: (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(N2CCOCC2)cc1.CC1(C)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CCO1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC2)c1
• InChI: InChI=1S/C27H24F6N4O4S.C26H21F6N3O2.C24H18F6N4O3S.C22H13F7N2O/c1-25(2)15-37(8-9-41-25)42(39,40)21-5-3-4-16(12-21)22(23(34)38)14-20-6-7-35-24(36-20)17-10-18(26(28,29)30)13-19(11-17)27(31,32)33;1-16(36)23(17-2-4-22(5-3-17)35-8-10-37-11-9-35)15-21-6-7-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;25-23(26,27)16-9-15(10-17(12-16)24(28,29)30)22-32-6-5-18(33-22)13-20(21(31)35)14-3-1-4-19(11-14)38(36,37)34-7-2-8-34;1-12(32)19(13-2-4-17(23)5-3-13)11-18-6-7-30-20(31-18)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-7,10-14H,8-9,15H2,1-2H3,(H2,34,38);2-7,12-15H,8-11H2,1H3;1,3-6,9-13H,2,7-8H2,(H2,31,35);2-11H,1H3/b22-14+;23-15-;20-13+;19-11-
• InChIKey: HUCNEXCSBOYNDK-WVMYEBSASA-N
• XLogP: 22.21
• TPSA: 319.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2146.86
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one?

The IUPAC name of (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one (CID 158588281) is (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one.

What is the SMILES notation for (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one?

The canonical SMILES for (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(F)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(N2CCOCC2)cc1.CC1(C)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CCO1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC2)c1.

What is the InChIKey of (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one?

The InChIKey is HUCNEXCSBOYNDK-WVMYEBSASA-N. The full InChI is InChI=1S/C27H24F6N4O4S.C26H21F6N3O2.C24H18F6N4O3S.C22H13F7N2O/c1-25(2)15-37(8-9-41-25)42(39,40)21-5-3-4-16(12-21)22(23(34)38)14-20-6-7-35-24(36-20)17-10-18(26(28,29)30)13-19(11-17)27(31,32)33;1-16(36)23(17-2-4-22(5-3-17)35-8-10-37-11-9-35)15-21-6-7-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;25-23(26,27)16-9-15(10-17(12-16)24(28,29)30)22-32-6-5-18(33-22)13-20(21(31)35)14-3-1-4-19(11-14)38(36,37)34-7-2-8-34;1-12(32)19(13-2-4-17(23)5-3-13)11-18-6-7-30-20(31-18)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-7,10-14H,8-9,15H2,1-2H3,(H2,34,38);2-7,12-15H,8-11H2,1H3;1,3-6,9-13H,2,7-8H2,(H2,31,35);2-11H,1H3/b22-14+;23-15-;20-13+;19-11-.

What are the key properties of (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one?

(E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one has a molecular weight of 2146.86 g/mol, XLogP of 22.21, 21 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-(azetidin-1-ylsulfonyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylphenyl)but-3-en-2-one is sourced from PubChem (CID 158588281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).