1-[4-[(Tetrahydro-2H-pyran-2-yl)oxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine - CAS 681482-80-4

Catalog:	BB057549
Product Name:	1-[4-[(Tetrahydro-2H-pyran-2-yl)oxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine
CAS:	681482-80-4
Synonyms:	1-[4-(oxan-2-yloxy)phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine; 1-[4-[(Tetrahydro-2H-pyran-2-yl)oxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine; 1-[4-(tetrahydropyran-2-yloxy)phenyl]-4-(4-trifluoromethoxyphenoxy)piperidine

Technical Data

IUPAC Name:	1-[4-(oxan-2-yloxy)phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine
Description:	1-[4-[(Tetrahydro-2H-pyran-2-yl)oxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine is an intermediate in the synthesis of Delamanid (D230660), a novel anti-tuberculosis medication that inhibits mycolic acid synthesis and shows potent in-vitro and in-vivo activity against drug-resistant strains of Mycobacterium tuberculosis.
Molecular Weight:	437.45
Molecular Formula:	C23H26F3NO4
Canonical SMILES:	C1CCOC(C1)OC2=CC=C(C=C2)N3CCC(CC3)OC4=CC=C(C=C4)OC(F)(F)F
InChI:	InChI=1S/C23H26F3NO4/c24-23(25,26)31-21-10-8-18(9-11-21)29-20-12-14-27(15-13-20)17-4-6-19(7-5-17)30-22-3-1-2-16-28-22/h4-11,20,22H,1-3,12-16H2
InChI Key:	IDJPHWLCQFLSJT-UHFFFAOYSA-N
Solubility:	Chloroform, DCM
Appearance:	Off-White Solid
Storage:	Refrigerator, under inert atmosphere
References:	Sasaki, H., et al. J. Med. Chem., 49, 7854 (2006).

Complexity:	525
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	437.1813928
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	437.1813928
Rotatable Bond Count:	6
Topological Polar Surface Area:	40.2Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	6.3