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4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxylic acid

4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxylic acid

CAS: 1012058-78-4

Formula: C20H13ClF3N3O4

SMILES: OC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1

IUPAC: 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxylic acid

InChI: InChI=1S/C20H13ClF3N3O4/c21-16-6-3-12(9-15(16)20(22,23)24)27-19(30)26-11-1-4-13(5-2-11)31-14-7-8-25-17(10-14)18(28)29/h1-10H,(H,28,29)(H2,26,27,30)

Composition: C (53.17%), H (2.90%), Cl (7.85%), F (12.62%), N (9.30%), O (14.17%)

Molar Mass: 451.79

Atom Count: 44

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 451.0546681
Formal Charge 0
FSP3 0.05
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey IPCWVRAYBZXUMM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 107.8
Topological Polar Surface Area 100.55
Polarizability 39.02
Ring Count 3
Rotatable Bond Count 6

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