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Saredutant

CAT: 1596-AR-S01145-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-S01145-05Size:150
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CAS Number
142001-63-6
Synonyms
(S) -N- (4- (4-acetamido-4-phenylpiperidin-1-yl) -2- (3,4-dichlorophenyl) butyl) -N-methylbenzamide
Molecular Formula
C31H35Cl2N3O2
Molecular Weight
552.55
API Name
Saredutant

Chemical Information

Saredutant

Saredutant is an antagonist.

CAS Number142001-63-6
PubChem CID104974
IUPAC NameN-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
Molecular FormulaC31H35Cl2N3O2
Molecular Weight552.5
XLogP5.9
Topological Polar Surface Area52.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity760
SMILES
CC(=O)NC1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
InChIKey
PGKXDIMONUAMFR-AREMUKBSSA-N
Chemical Structure
2D Structure
2D structure of Saredutant
CAS: 142001-63-6
CID: 104974
Formula: C31H35Cl2N3O2
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass551.2106328
Monoisotopic Mass551.2106328
Topological Polar Surface Area52.7 Ų
Heavy Atom Count38
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5606-10Saredutant
A20096-25Saredutant 25mg
A20096-2Saredutant 2mg
A20096-50Saredutant 50mg
HY-106910R-01Saredutant (Standard)
A20096-100Saredutant 100mg
A20096-10Saredutant 10mg
A20096-5Saredutant 5mg
A20096-10mM-DSaredutant 10mM * 1mL in DMSO

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