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Delamanid

CAT: 1299-RM-D053200-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D053200-02Size:25 mg
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CAS Number
681492-22-8
Synonyms
(R) -2-methyl-6-nitro-2- ((4- (4- (4- (trifluoromethoxy) phenoxy) piperidin-1-yl) phenoxy) methyl) -2,3-dihydroimidazo[2,1-b]oxazole
Molecular Formula
C25H25F3N4O6
Molecular Weight
534.48
Target Alternative Name
Delamanid
Product Name Synonym
(R) -2-methyl-6-nitro-2- ((4- (4- (4- (trifluoromethoxy) phenoxy) piperidin-1-yl) phenoxy) methyl) -2,3-dihydroimidazo[2,1-b]oxazole

Chemical Information

Delamanid

Delamanid is a member of piperidines.

CAS Number681492-22-8
PubChem CID6480466
IUPAC Name(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Molecular FormulaC25H25F3N4O6
Molecular Weight534.5
XLogP5.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity795
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1
InChIKey
XDAOLTSRNUSPPH-XMMPIXPASA-N
Chemical Structure
2D Structure
2D structure of Delamanid
CAS: 681492-22-8
CID: 6480466
Formula: C25H25F3N4O6
MW: 534.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass534.17261902
Monoisotopic Mass534.17261902
Topological Polar Surface Area104 Ų
Heavy Atom Count38
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-10846-01Delamanid

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