(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one

C92H57Cl2F26N11O7S — CID 159713674

IUPAC(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one
SMILESC#Cc1ccccc1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)nc(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)c(Cl)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H21F6N3O4S.C23H13F6N3O.C22H12Cl2F6N2O.C21H11F8N3O/c1-16(36)23(17-2-4-22(5-3-17)40(37,38)35-8-10-39-11-9-35)15-21-6-7-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-2-13-5-3-4-6-18(13)19(20(30)33)12-17-7-8-31-21(32-17)14-9-15(22(24,25)26)11-16(10-14)23(27,28)29;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;1-10(33)16(11-6-17(22)32-18(23)7-11)9-15-2-3-30-19(31-15)12-4-13(20(24,25)26)8-14(5-12)21(27,28)29/h2-7,12-15H,8-11H2,1H3;1,3-12H,(H2,30,33);2-10H,1H3;2-9H,1H3/b23-15-;19-12+;17-10-;16-9-
InChIKeyMZDUOBHWSIEUJV-WBEAILEVSA-N
MW2025.46 g/mol
LogP24.12
Rot. Bonds18

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one (PubChem CID 159713674) has the molecular formula C92H57Cl2F26N11O7S and a molecular weight of 2025.46 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one
PubChem CID159713674
Molecular FormulaC92H57Cl2F26N11O7S
Molecular Weight2025.46 g/mol
Exact Mass2023.31
IUPAC Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one
SMILESC#Cc1ccccc1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)nc(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)c(Cl)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H21F6N3O4S.C23H13F6N3O.C22H12Cl2F6N2O.C21H11F8N3O/c1-16(36)23(17-2-4-22(5-3-17)40(37,38)35-8-10-39-11-9-35)15-21-6-7-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-2-13-5-3-4-6-18(13)19(20(30)33)12-17-7-8-31-21(32-17)14-9-15(22(24,25)26)11-16(10-14)23(27,28)29;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;1-10(33)16(11-6-17(22)32-18(23)7-11)9-15-2-3-30-19(31-15)12-4-13(20(24,25)26)8-14(5-12)21(27,28)29/h2-7,12-15H,8-11H2,1H3;1,3-12H,(H2,30,33);2-10H,1H3;2-9H,1H3/b23-15-;19-12+;17-10-;16-9-
InChIKeyMZDUOBHWSIEUJV-WBEAILEVSA-N
XLogP24.12
TPSA256.92 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002025.46
LogP ≤ 524.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one with MolForge

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Related Compounds

(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
(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
(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
1-[2-Chloro-5-(2-propan-2-yl-3-pyridinyl)phenyl]ethanone;3-(2-cyclopropylethynyl)-2-propan-2-ylpyridine;1-[2-fluoro-5-(2-propan-2-yl-3-pyridinyl)phenyl]ethanone;4-(2-methylphenyl)-2-propan-2-ylpyrimidine;4-(2-propan-2-yl-3-pyridinyl)benzenesulfonamide
CID 159237105
[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-N-methylpyridine-3-sulfonamide;6-[5-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]pentyl]pyridine-3-sulfonamide;4-(3-chloro-2-methylphenyl)-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-2-amine;6-(2,3-dichlorophenyl)-4-N-(3-pyridin-4-ylpropyl)pyrimidine-2,4-diamine
CID 159866321

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one (CID 159713674) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one is C#Cc1ccccc1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)nc(F)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)c(Cl)c1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one?
The InChIKey is MZDUOBHWSIEUJV-WBEAILEVSA-N. The full InChI is InChI=1S/C26H21F6N3O4S.C23H13F6N3O.C22H12Cl2F6N2O.C21H11F8N3O/c1-16(36)23(17-2-4-22(5-3-17)40(37,38)35-8-10-39-11-9-35)15-21-6-7-33-24(34-21)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-2-13-5-3-4-6-18(13)19(20(30)33)12-17-7-8-31-21(32-17)14-9-15(22(24,25)26)11-16(10-14)23(27,28)29;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;1-10(33)16(11-6-17(22)32-18(23)7-11)9-15-2-3-30-19(31-15)12-4-13(20(24,25)26)8-14(5-12)21(27,28)29/h2-7,12-15H,8-11H2,1H3;1,3-12H,(H2,30,33);2-10H,1H3;2-9H,1H3/b23-15-;19-12+;17-10-;16-9-.
What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one?
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one has a molecular weight of 2025.46 g/mol, XLogP of 24.12, 18 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-(3,4-dichlorophenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2,6-difluoro-4-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(2-ethynylphenyl)prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)but-3-en-2-one is sourced from PubChem (CID 159713674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).