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Atogepant Impurity 51

CAT: 1299-RM-A600051-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A600051-01Size:10 mg
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CAS Number
1375471-12-7
Synonyms
Tert-butyl ((3S,5S,6R) -6-methyl-2-oxo-1- (2,2,2-trifluoroethyl) -5- (2,3,6-trifluorophenyl) piperidin-3-yl) carbamate
Molecular Formula
C19H22F6N2O3
Molecular Weight
440.39
Target Alternative Name
Atogepant

Chemical Information

tert-butyl[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate
CAS Number1375471-12-7
PubChem CID86665214
IUPAC Nametert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate
Molecular FormulaC19H22F6N2O3
Molecular Weight440.4
XLogP4.2
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity639
SMILES
C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)OC(C)(C)C)C2=C(C=CC(=C2F)F)F
InChI
InChI=1S/C19H22F6N2O3/c1-9-10(14-11(20)5-6-12(21)15(14)22)7-13(26-17(29)30-18(2,3)4)16(28)27(9)8-19(23,24)25/h5-6,9-10,13H,7-8H2,1-4H3,(H,26,29)/t9-,10-,13+/m1/s1
InChIKey
MLVUWPCOYCARMT-BREBYQMCSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate
CAS: 1375471-12-7
CID: 86665214
Formula: C19H22F6N2O3
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass440.15346154
Monoisotopic Mass440.15346154
Topological Polar Surface Area58.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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