Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Chidamide, Gtpl8305, Schembl5500152, Dtxsid401121841, Akos026750315, Ac-33145
Molecular Formula
C22H19FN4O2
Molecular Weight
390.4  g/mol
InChI Key
WXHHICFWKXDFOW-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
2.1.2 InChI
InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
2.1.3 InChI Key
WXHHICFWKXDFOW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)N
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Chidamide

2. N-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide

2.2.2 Depositor-Supplied Synonyms

1. Chidamide

2. Gtpl8305

3. Schembl5500152

4. Dtxsid401121841

5. Akos026750315

6. Ac-33145

7. N-(2-amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)- 2-propen-1-yl]amino]methyl]-benzamide

2.3 Create Date
2011-10-30
3 Chemical and Physical Properties
Molecular Weight 390.4 g/mol
Molecular Formula C22H19FN4O2
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass390.14920402 g/mol
Monoisotopic Mass390.14920402 g/mol
Topological Polar Surface Area97.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count1