(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide

C25H18F3N3O2S — CID 68507813

IUPAC(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)/C=C/c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C25H18F3N3O2S/c1-31(15-17-4-8-19-20(14-17)30-13-12-29-19)23(32)11-5-16-2-6-18(7-3-16)21-9-10-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3/b11-5+
InChIKeyDIOMEHVANCOZMS-VZUCSPMQSA-N
MW481.50 g/mol
LogP5.78
Rot. Bonds6

About (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide

(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (PubChem CID 68507813) has the molecular formula C25H18F3N3O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
PubChem CID68507813
Molecular FormulaC25H18F3N3O2S
Molecular Weight481.50 g/mol
Exact Mass481.11
IUPAC Name(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)/C=C/c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C25H18F3N3O2S/c1-31(15-17-4-8-19-20(14-17)30-13-12-29-19)23(32)11-5-16-2-6-18(7-3-16)21-9-10-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3/b11-5+
InChIKeyDIOMEHVANCOZMS-VZUCSPMQSA-N
XLogP5.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]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

1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
CID 171929917
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 26444182
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 35596876
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
N-[(4-methoxyphenyl)methyl]-N-methyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315084
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
CID 44543404
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
(E)-N-methyl-3-(5-phenylthiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 51123745

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (CID 68507813) is (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is CN(Cc1ccc2nccnc2c1)C(=O)/C=C/c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The InChIKey is DIOMEHVANCOZMS-VZUCSPMQSA-N. The full InChI is InChI=1S/C25H18F3N3O2S/c1-31(15-17-4-8-19-20(14-17)30-13-12-29-19)23(32)11-5-16-2-6-18(7-3-16)21-9-10-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3/b11-5+.
What are the key properties of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide has a molecular weight of 481.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 68507813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).