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SPHINX31 50mg

CAT: 0628-A18640-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A18640-50Size:50 mg
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CAS Number
1818389-84-2

Chemical Information

Sphinx31
CAS Number1818389-84-2
PubChem CID91972002
IUPAC Name5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
Molecular FormulaC27H24F3N5O2
Molecular Weight507.5
XLogP4
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity742
SMILES
C1CN(CCN1CC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)NC(=O)C4=CC=C(O4)C5=CC=NC=C5
InChI
InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
InChIKey
VURLRACCOCGFDB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sphinx31
CAS: 1818389-84-2
CID: 91972002
Formula: C27H24F3N5O2
MW: 507.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass507.18820951
Monoisotopic Mass507.18820951
Topological Polar Surface Area74.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity742
Isotope Atom Count0
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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