(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C99H75F25N12O12S4 — CID 161024447

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 161024447) has the molecular formula C99H75F25N12O12S4 and a molecular weight of 2227.98 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• PubChem CID: 161024447
• Molecular Formula: C99H75F25N12O12S4
• Molecular Weight: 2227.98 g/mol
• Exact Mass: 2226.41
• IUPAC Name: (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)C2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(C)(=O)=O)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCCCC2)c1
• InChI: InChI=1S/C26H22F6N4O3S.C25H18F7N3O3S.C25H19F6N3O3S.C23H16F6N2O3S/c27-25(28,29)18-11-17(12-19(14-18)26(30,31)32)24-34-8-7-20(35-24)15-22(23(33)37)16-5-4-6-21(13-16)40(38,39)36-9-2-1-3-10-36;1-14(36)22(15-2-4-21(5-3-15)39(37,38)35-12-19(26)13-35)11-20-6-7-33-23(34-20)16-8-17(24(27,28)29)10-18(9-16)25(30,31)32;1-14(35)22(15-2-6-21(7-3-15)38(36,37)34-19-4-5-19)13-20-8-9-32-23(33-20)16-10-17(24(26,27)28)12-18(11-16)25(29,30)31;1-13(32)20(14-3-5-19(6-4-14)35(2,33)34)12-18-7-8-30-21(31-18)15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h4-8,11-15H,1-3,9-10H2,(H2,33,37);2-11,19H,12-13H2,1H3;2-3,6-13,19,34H,4-5H2,1H3;3-12H,1-2H3/b22-15+;22-11-;22-13-;20-12-
• InChIKey: TYUJYOKRASZDQM-BZZPTZKESA-N
• XLogP: 22.50
• TPSA: 352.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.98
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 161024447) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CC(F)C2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(C)(=O)=O)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCCCC2)c1.

What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The InChIKey is TYUJYOKRASZDQM-BZZPTZKESA-N. The full InChI is InChI=1S/C26H22F6N4O3S.C25H18F7N3O3S.C25H19F6N3O3S.C23H16F6N2O3S/c27-25(28,29)18-11-17(12-19(14-18)26(30,31)32)24-34-8-7-20(35-24)15-22(23(33)37)16-5-4-6-21(13-16)40(38,39)36-9-2-1-3-10-36;1-14(36)22(15-2-4-21(5-3-15)39(37,38)35-12-19(26)13-35)11-20-6-7-33-23(34-20)16-8-17(24(27,28)29)10-18(9-16)25(30,31)32;1-14(35)22(15-2-6-21(7-3-15)38(36,37)34-19-4-5-19)13-20-8-9-32-23(33-20)16-10-17(24(26,27)28)12-18(11-16)25(29,30)31;1-13(32)20(14-3-5-19(6-4-14)35(2,33)34)12-18-7-8-30-21(31-18)15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h4-8,11-15H,1-3,9-10H2,(H2,33,37);2-11,19H,12-13H2,1H3;2-3,6-13,19,34H,4-5H2,1H3;3-12H,1-2H3/b22-15+;22-11-;22-13-;20-12-.

What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 2227.98 g/mol, XLogP of 22.50, 24 rotatable bonds, 2 hydrogen bond donors, and 20 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-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 161024447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).