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Pimozide-d5 (Major)

CAT: 0572-TRC-P447802-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P447802-1MGSize:1 mg
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CAS Number
1794979-08-0
Synonyms
1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one-d5; 1-[1-[4,4-Bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone-d5; 1-[4,4-Bis(p-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine-d5; NSC 170984-d5; Orap-d5; Primozide-d5; R 6238-d5;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
FC1=CC=C(C(C2=CC=C(F)C=C2)CCCN3CC([2H])([2H])C(N4C(C=CC=C5)=C5NC4=O)([2H])C([2H])([2H])C3)C=C1
Molecular Formula
C28H24D5F2N3O
Molecular Weight
466.58
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Pimozide-d5 (Major)
CAS Number1794979-08-0
PubChem CID71751669
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]-3,3,4,5,5-pentadeuteriopiperidin-4-yl]-1H-benzimidazol-2-one
Molecular FormulaC28H29F2N3O
Molecular Weight466.6
XLogP6.3
Topological Polar Surface Area35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity632
SMILES
[2H]C1(CN(CC(C1([2H])N2C3=CC=CC=C3NC2=O)([2H])[2H])CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)[2H]
InChI
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/i15D2,16D2,24D
InChIKey
YVUQSNJEYSNKRX-SQXKFXMRSA-N
Chemical Structure
2D Structure
2D structure of Pimozide-d5 (Major)
CAS: 1794979-08-0
CID: 71751669
Formula: C28H29F2N3O
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass466.25925261
Monoisotopic Mass466.25925261
Topological Polar Surface Area35.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity632
Isotope Atom Count5
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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