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Netupitant-d6

CAT: 1596-AR-N08496-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08496-06Size:250 Units
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CAS Number
2070015-31-3
Synonyms
2- (3,5-bis (trifluoromethyl) phenyl) -N-methyl-2- (methyl-d3) -N- (6- (4-methylpiperazin-1-yl) -4- (o-tolyl) pyridin-3-yl) propanamide-3,3,3-d3
Molecular Formula
C19H19N3O2
Molecular Weight
584.64
API Name
Netupitant

Chemical Information

Netupitant-d6
CAS Number2070015-31-3
PubChem CID92044398
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trideuterio-N-methyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(trideuteriomethyl)propanamide
Molecular FormulaC30H32F6N4O
Molecular Weight584.6
XLogP6.8
Topological Polar Surface Area39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity865
SMILES
[2H]C([2H])([2H])C(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3C)N4CCN(CC4)C)C([2H])([2H])[2H]
InChI
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3/i2D3,3D3
InChIKey
WAXQNWCZJDTGBU-XERRXZQWSA-N
Chemical Structure
2D Structure
2D structure of Netupitant-d6
CAS: 2070015-31-3
CID: 92044398
Formula: C30H32F6N4O
MW: 584.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.6
XLogP36.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass584.28569111
Monoisotopic Mass584.28569111
Topological Polar Surface Area39.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity865
Isotope Atom Count6
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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