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Trk-IN-4 10mg

CAT: 0628-A19277-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19277-10Size:10 mg
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CAS Number
1799788-94-5

Chemical Information

2-((3R,4S)-3-Fluoro-1-(2-(4-(trifluoromethoxy)phenyl)acetyl)piperidin-4-yloxy)-5-(1-methyl-1H-imidazol-4-yl)nicotinamide
CAS Number1799788-94-5
PubChem CID118167692
IUPAC Name2-[(3R,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)pyridine-3-carboxamide
Molecular FormulaC24H23F4N5O4
Molecular Weight521.5
XLogP2.7
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity798
SMILES
CN1C=C(N=C1)C2=CC(=C(N=C2)O[C@H]3CCN(C[C@H]3F)C(=O)CC4=CC=C(C=C4)OC(F)(F)F)C(=O)N
InChI
InChI=1S/C24H23F4N5O4/c1-32-12-19(31-13-32)15-9-17(22(29)35)23(30-10-15)36-20-6-7-33(11-18(20)25)21(34)8-14-2-4-16(5-3-14)37-24(26,27)28/h2-5,9-10,12-13,18,20H,6-8,11H2,1H3,(H2,29,35)/t18-,20+/m1/s1
InChIKey
XJIIVPVOGYFVME-QUCCMNQESA-N
Chemical Structure
2D Structure
2D structure of 2-((3R,4S)-3-Fluoro-1-(2-(4-(trifluoromethoxy)phenyl)acetyl)piperidin-4-yloxy)-5-(1-methyl-1H-imidazol-4-yl)nicotinamide
CAS: 1799788-94-5
CID: 118167692
Formula: C24H23F4N5O4
MW: 521.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass521.16861688
Monoisotopic Mass521.16861688
Topological Polar Surface Area113 Ų
Heavy Atom Count37
Formal Charge0
Complexity798
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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