(E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one

C92H56F25N11O6S2 — CID 159001637

IUPAC(E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C#N)s1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(OC(F)(F)F)cc1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cc4ccccc4o3)n2)cc(C(F)(F)F)c1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cc4ccccc4s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H16F5N3O2.C24H16F5N3OS.C23H13F9N2O2.C21H11F6N3OS/c2*1-23(25,26)15-8-14(9-16(11-15)24(27,28)29)22-31-7-6-17(32-22)12-18(21(30)33)20-10-13-4-2-3-5-19(13)34-20;1-12(35)19(13-2-4-18(5-3-13)36-23(30,31)32)11-17-6-7-33-20(34-17)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29;1-11(31)17(18-3-2-16(10-28)32-18)9-15-4-5-29-19(30-15)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h2*2-12H,1H3,(H2,30,33);2-11H,1H3;2-9H,1H3/b2*18-12+;19-11-;17-9-
InChIKeyJRKDOHPEQWIFOV-JELKXVSSSA-N
MW1950.61 g/mol
LogP26.01
Rot. Bonds19

About (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one

(E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one (PubChem CID 159001637) has the molecular formula C92H56F25N11O6S2 and a molecular weight of 1950.61 g/mol. Its IUPAC name is (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one
PubChem CID159001637
Molecular FormulaC92H56F25N11O6S2
Molecular Weight1950.61 g/mol
Exact Mass1949.35
IUPAC Name(E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C#N)s1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(OC(F)(F)F)cc1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cc4ccccc4o3)n2)cc(C(F)(F)F)c1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cc4ccccc4s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H16F5N3O2.C24H16F5N3OS.C23H13F9N2O2.C21H11F6N3OS/c2*1-23(25,26)15-8-14(9-16(11-15)24(27,28)29)22-31-7-6-17(32-22)12-18(21(30)33)20-10-13-4-2-3-5-19(13)34-20;1-12(35)19(13-2-4-18(5-3-13)36-23(30,31)32)11-17-6-7-33-20(34-17)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29;1-11(31)17(18-3-2-16(10-28)32-18)9-15-4-5-29-19(30-15)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h2*2-12H,1H3,(H2,30,33);2-11H,1H3;2-9H,1H3/b2*18-12+;19-11-;17-9-
InChIKeyJRKDOHPEQWIFOV-JELKXVSSSA-N
XLogP26.01
TPSA269.60 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001950.61
LogP ≤ 526.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one with MolForge

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Related Compounds

2-[6-[4-(4-Tert-butylphenyl)-6-[8-[6-[4-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-6-phenyldibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-4-yl]quinazoline
CID 148308671
Benzene;benzonitrile;1,1'-biphenyl;tetrakis(tert-butylbenzene);9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;hexadecakis(2,2-dimethylpropane);fluorobenzene;4-methylpyridine;2-methylpyrimidine;naphthalene;phenanthrene;bis(pyridine);bis(pyrimidine);toluene;trifluoromethylbenzene
CID 164951135
4-(3-Dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine
CID 71273300
4-Dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine
CID 90250416
4-Dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine
CID 90250473
2-(8-Dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine
CID 90250504
6-[2-[8-([1]Benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 90250523
5-[5-(6-Dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477967
4-(4-Dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262344
4-(4-Dibenzofuran-2-ylphenyl)-6-(4-dibenzothiophen-3-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263590
2-Phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 138519807
4-[3-[8-[3-[6-[3-([1]Benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 139406265

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one?
The IUPAC name of (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one (CID 159001637) is (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C#N)s1.CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(OC(F)(F)F)cc1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cc4ccccc4o3)n2)cc(C(F)(F)F)c1.CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cc4ccccc4s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one?
The InChIKey is JRKDOHPEQWIFOV-JELKXVSSSA-N. The full InChI is InChI=1S/C24H16F5N3O2.C24H16F5N3OS.C23H13F9N2O2.C21H11F6N3OS/c2*1-23(25,26)15-8-14(9-16(11-15)24(27,28)29)22-31-7-6-17(32-22)12-18(21(30)33)20-10-13-4-2-3-5-19(13)34-20;1-12(35)19(13-2-4-18(5-3-13)36-23(30,31)32)11-17-6-7-33-20(34-17)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29;1-11(31)17(18-3-2-16(10-28)32-18)9-15-4-5-29-19(30-15)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h2*2-12H,1H3,(H2,30,33);2-11H,1H3;2-9H,1H3/b2*18-12+;19-11-;17-9-.
What are the key properties of (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one?
(E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one has a molecular weight of 1950.61 g/mol, XLogP of 26.01, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-benzofuran-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(Z)-2-(1-benzothiophen-2-yl)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;5-[(Z)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]thiophene-2-carbonitrile;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]but-3-en-2-one is sourced from PubChem (CID 159001637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).