AN019; AN 019; NRC-AN-019

: Iupac Name：N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide; CAS No.: 879507-25-2; Molecular Weight：517.4; Modify Date.: 2022-11-11 23:55

1. Names and Identifiers

: 1.1 Name; AN019; AN 019; NRC-AN-019; 1.2 Synonyms; AN 019 AN019 Benzamide, N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-3,5-bis(trifluoromethyl)- N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide NRC-AN-019

1.6 Inchi: InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)

1.8 Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4

1.9 Isomers Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4

2. Properties

3. Computational chemical data

Molecular Weight: 517.4g/mol
Molecular Formula: C₂₅H₁₇F₆N₅O
Compound Is Canonicalized: True
XLogP3-AA: 5.6
Exact Mass: 517.13372916
Monoisotopic Mass: 517.13372916
Complexity: 743
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 11
Topological Polar Surface Area: 79.8
Heavy Atom Count: 37
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7ocAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwAQAAAADAjBnhQ/0JbIEACoAzV3dACCgCk1AqAJ2CE4ZNiIKPLA3dGEJQholALIyacYiECOCAACAAQCAAAQAAQACAQAAAAAAAAAAA==