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GX 201

CAT: 0498-bs-7184C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-7184C-01Size:2 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1788071-27-1
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CS(=O)(=O)NC(=O)C1C=C(C2CC2)C(=CC=1F)OCC1CCN(CC2C=C(C=CC=2Cl)C(F)(F)F)CC1
Molecular Formula
C25 H27 Cl F4 N2 O4 S
Molecular Weight
563
InChI
InChI=1S/C25H27ClF4N2O4S/c1-37 (34,35) 31-24 (33) 20-11-19 (16-2-3-16) 23 (12-22 (20) 27) 36-14-15-6-8-32 (9-7-15) 13-17-10-18 (25 (28,29) 30) 4-5-21 (17) 26/h4-5,10-12,15-16H,2-3,6-9,13-14H2,1H3, (H,31,33)
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

4-((1-(2-chloro-5-(trifluoromethyl)benzyl)piperidin-4-yl)methoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CAS Number1788071-27-1
PubChem CID118120545
IUPAC Name4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
Molecular FormulaC25H27ClF4N2O4S
Molecular Weight563.0
XLogP5.5
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity890
SMILES
CS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)C2CC2)OCC3CCN(CC3)CC4=C(C=CC(=C4)C(F)(F)F)Cl)F
InChI
InChI=1S/C25H27ClF4N2O4S/c1-37(34,35)31-24(33)20-11-19(16-2-3-16)23(12-22(20)27)36-14-15-6-8-32(9-7-15)13-17-10-18(25(28,29)30)4-5-21(17)26/h4-5,10-12,15-16H,2-3,6-9,13-14H2,1H3,(H,31,33)
InChIKey
KYBPOTYVFWNSGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((1-(2-chloro-5-(trifluoromethyl)benzyl)piperidin-4-yl)methoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CAS: 1788071-27-1
CID: 118120545
Formula: C25H27ClF4N2O4S
MW: 563.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.0
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass562.1316189
Monoisotopic Mass562.1316189
Topological Polar Surface Area84.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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