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Rac-Cct 250863

CAT: 0926-PEC26906Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-PEC26906Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1364269-06-6
Smiles
CC (C=CC (F) (F) F) OC1=C (C=CC (=C1) C2=C (N=CC (=C2) C3=CC (=CS3) CN (C) C) N) C (=O) N
Molecular Formula
C24H25F3N4O2S
Molecular Weight
490.5 g/mol
Controlled
No

Chemical Information

rac-CCT 250863
CAS Number1364269-06-6
PubChem CID57386035
IUPAC Name4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[(Z)-5,5,5-trifluoropent-3-en-2-yl]oxybenzamide
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.5
XLogP4
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity708
SMILES
CC(/C=C\C(F)(F)F)OC1=C(C=CC(=C1)C2=C(N=CC(=C2)C3=CC(=CS3)CN(C)C)N)C(=O)N
InChI
InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-
InChIKey
LLEOOSLUHRQCHZ-SREVYHEPSA-N
Chemical Structure
2D Structure
2D structure of rac-CCT 250863
CAS: 1364269-06-6
CID: 57386035
Formula: C24H25F3N4O2S
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass490.16503171
Monoisotopic Mass490.16503171
Topological Polar Surface Area123 Ų
Heavy Atom Count34
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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