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CP 346086 dihydrate

CAT: 0926-LHA39048-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-LHA39048-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262769-98-1
MDL Number
MFCD17215966
Smiles
C1CN (CC2=C1C=C (C=C2) NC (=O) C3=CC=CC=C3C4=CC=C (C=C4) C (F) (F) F) CC5=NC=NN5.O.O
Molecular Formula
C26H22F3N5O• (H2O) 2
Molecular Weight
513.51 g/mol
Controlled
No

Chemical Information

CP-346086 dihydrate
CAS Number1262769-98-1
PubChem CID51371261
IUPAC NameN-[2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide;dihydrate
Molecular FormulaC26H26F3N5O3
Molecular Weight513.5
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity714
SMILES
C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=NC=NN5.O.O
InChI
InChI=1S/C26H22F3N5O.2H2O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24;;/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33);2*1H2
InChIKey
QCUKFGSPPGIYIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CP-346086 dihydrate
CAS: 1262769-98-1
CID: 51371261
Formula: C26H26F3N5O3
MW: 513.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass513.19877419
Monoisotopic Mass513.19877419
Topological Polar Surface Area75.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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