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(S) -Mapracorat 100mg

CAT: 0628-A21528-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A21528-100Size:100 mg
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CAS Number
887375-15-7

Chemical Information

(S)-Mapracorat
CAS Number887375-15-7
PubChem CID24993922
IUPAC Name(2S)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
Molecular FormulaC25H26F4N2O2
Molecular Weight462.5
XLogP6.2
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity675
SMILES
CC1=NC2=C(C=C1)C(=CC=C2)NC[C@@](CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O
InChI
InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1
InChIKey
VJGFOYBQOIPQFY-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of (S)-Mapracorat
CAS: 887375-15-7
CID: 24993922
Formula: C25H26F4N2O2
MW: 462.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.5
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass462.19304072
Monoisotopic Mass462.19304072
Topological Polar Surface Area54.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity675
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

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