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VX-150

CAT: 0127-BUP03113-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03113-03Size:25 mg
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CAS Number
1793080-72-4
Purity
=95%
Smiles
O(C1=C(C(NC2=CC(=O)N(COP(=O)(O)O)C=C2)=O)C=CC(C(F)(F)F)=C1)C3=C(C)C=C(F)C=C3

Chemical Information

(4-(2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamido)-2-oxopyridin-1(2H)-yl)methyl dihydrogen phosphate
CAS Number1793080-72-4
PubChem CID118126601
IUPAC Name[4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
Molecular FormulaC21H17F4N2O7P
Molecular Weight516.3
XLogP2.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity907
SMILES
CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=CC(=O)N(C=C3)COP(=O)(O)O
InChI
InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-9-13(21(23,24)25)2-4-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32)
InChIKey
SQDQNNKQTHOQHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-(2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamido)-2-oxopyridin-1(2H)-yl)methyl dihydrogen phosphate
CAS: 1793080-72-4
CID: 118126601
Formula: C21H17F4N2O7P
MW: 516.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.3
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass516.07095053
Monoisotopic Mass516.07095053
Topological Polar Surface Area125 Ų
Heavy Atom Count35
Formal Charge0
Complexity907
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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