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Cis-22a

CAT: 0127-BUP09183-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09183-02Size:10 mg
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CAS Number
1819366-84-1
Purity
=98%
Smiles
C(C(O)=O)(F)(F)F.CC=1C=C([C@H]2CC[C@H](CC2)N3CCN(CC3)C=4C=CC=NC4)C=CC1

Chemical Information

CID 169553405
CAS Number1819366-84-1
PubChem CID169553405
IUPAC Name1-[4-(3-methylphenyl)cyclohexyl]-4-pyridin-3-ylpiperazine;2,2,2-trifluoroacetic acid
Molecular FormulaC24H30F3N3O2
Molecular Weight449.5
Topological Polar Surface Area56.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity480
SMILES
CC1=CC(=CC=C1)C2CCC(CC2)N3CCN(CC3)C4=CN=CC=C4.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C22H29N3.C2HF3O2/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22;3-2(4,5)1(6)7/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3;(H,6,7)
InChIKey
QLAFUXLLBHCGFZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 169553405
CAS: 1819366-84-1
CID: 169553405
Formula: C24H30F3N3O2
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass449.22901169
Monoisotopic Mass449.22901169
Topological Polar Surface Area56.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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