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L-733060 hydrochloride

CAT: 0013-GTR19201193-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201193-01Size:10 mg
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Description
This small molecule is a high-affinity, selective antagonist of the neurokinin 1 (NK1) receptor. It is a valuable research tool for investigating the role of substance P signaling in pain, emesis, and depression in both cellular assays and animal models.
CAS Number
148687-76-7
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
Cl.[H][C@]1 (NCCC[C@@H]1OCc1cc (cc (c1) C (F) (F) F) C (F) (F) F) c1ccccc1
Molecular Formula
C20H20ClF6NO
Molecular Weight
439.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

L-733,060 hydrochloride
CAS Number148687-76-7
PubChem CID11957600
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
Molecular FormulaC20H20ClF6NO
Molecular Weight439.8
Topological Polar Surface Area21.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity466
SMILES
C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.Cl
InChI
InChI=1S/C20H19F6NO.ClH/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14;/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2;1H/t17-,18-;/m0./s1
InChIKey
DYEUTIUITGHIEO-APTPAJQOSA-N
Chemical Structure
2D Structure
2D structure of L-733,060 hydrochloride
CAS: 148687-76-7
CID: 11957600
Formula: C20H20ClF6NO
MW: 439.8
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight439.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass439.1137609
Monoisotopic Mass439.1137609
Topological Polar Surface Area21.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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