1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

2.1.2 InChI

InChI=1S/C19H15ClF2N4O4/c1-10(27)23-16-8-12(4-6-14(16)21)26-19(29)25(18(28)17(24-26)30-2)9-11-3-5-13(20)15(22)7-11/h3-8H,9H2,1-2H3,(H,23,27)

2.1.3 InChI Key

BQDMEJYNGXEHSW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C=CC(=C1)N2C(=O)N(C(=O)C(=N2)OC)CC3=CC(=C(C=C3)Cl)F)F

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Adx71441

2. N-(5-(4-((4-chloro-3-fluorophenyl)methyl)-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorophenyl)acetamide

2.2.2 Depositor-Supplied Synonyms

1. Adx71441

2. 1207440-88-7

3. Schembl3584922

4. Hy-118301

5. Cs-0065640

6. N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

2.3 Create Date

2008-12-29

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₅ClF₂N₄O₄
Molecular Weight	436.8 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	436.0749890 g/mol
Monoisotopic Mass	436.0749890 g/mol
Topological Polar Surface Area	91.3 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	725
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ADX71441