(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C25H20F6N4O4S — CID 130177032

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H20F6N4O4S/c26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-5-4-19(34-23)14-21(22(32)36)15-2-1-3-20(12-15)40(37,38)35-6-8-39-9-7-35/h1-5,10-14H,6-9H2,(H2,32,36)/b21-14+
InChIKeyPGSHKKOBQDOHTP-KGENOOAVSA-N
MW586.51 g/mol
LogP4.23
Rot. Bonds6

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 130177032) has the molecular formula C25H20F6N4O4S and a molecular weight of 586.51 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID130177032
Molecular FormulaC25H20F6N4O4S
Molecular Weight586.51 g/mol
Exact Mass586.11
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H20F6N4O4S/c26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-5-4-19(34-23)14-21(22(32)36)15-2-1-3-20(12-15)40(37,38)35-6-8-39-9-7-35/h1-5,10-14H,6-9H2,(H2,32,36)/b21-14+
InChIKeyPGSHKKOBQDOHTP-KGENOOAVSA-N
XLogP4.23
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
3-{(S)-3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-[3-(2-methyl-pyrimidin-4-yl)-benzenesulfonylamino]-3-oxo-propyl}-benzamidine
CID 44569300
N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)-4-(morpholinosulfonyl)benzamide
CID 2147302
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4155211
(4-Fluoro-3-morpholin-4-ylsulfonylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4010196
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4159660
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2118442
4-((2,6-dimethylmorpholino)sulfonyl)-N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)benzamide
CID 12005813
4-(N,N-bis(2-methoxyethyl)sulfamoyl)-N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)benzamide
CID 16189602
N-(4,6-dimethylpyrimidin-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 3292099
3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4342380
4-fluoro-3-morpholin-4-ylsulfonyl-N-phenyl-N-pyridin-2-ylbenzamide
CID 4450596

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 130177032) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is PGSHKKOBQDOHTP-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20F6N4O4S/c26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-5-4-19(34-23)14-21(22(32)36)15-2-1-3-20(12-15)40(37,38)35-6-8-39-9-7-35/h1-5,10-14H,6-9H2,(H2,32,36)/b21-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 586.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 130177032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).