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CHEMISTRY
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Chemistry

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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

Chidamide

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 Formula	C₂₂H₁₉FN₄O₂
Molecular Weight	390.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	390.14920402 g/mol
Monoisotopic Mass	390.14920402 g/mol
Topological Polar Surface Area	97.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	577
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1