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BMS-824

CAT: 0013-GTR19208298-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208298-01Size:25 mg
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Description
BMS-824
CAS Number
1265321-97-8
Smiles
C (F) (F) (F) C1=C (ON=C1C2=CC=CC=C2) C3=NC (=NO3) C4=CC=C ([C@@H] (CN5C[C@@H] (CC (O) =O) CCC5) O) C=C4
Molecular Formula
C27H25F3N4O5
Molecular Weight
542.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3R)-1-[(S)-2-[4-[5-[3-Phenyl-4-(trifluoromethyl)isoxazole-5-yl]-1,2,4-oxadiazole-3-yl]phenyl]-2-hydroxyethyl]piperidine-3beta-acetic acid
CAS Number1265321-97-8
PubChem CID49868651
IUPAC Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
Molecular FormulaC27H25F3N4O5
Molecular Weight542.5
XLogP1.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity809
SMILES
C1C[C@@H](CN(C1)C[C@H](C2=CC=C(C=C2)C3=NOC(=N3)C4=C(C(=NO4)C5=CC=CC=C5)C(F)(F)F)O)CC(=O)O
InChI
InChI=1S/C27H25F3N4O5/c28-27(29,30)22-23(18-6-2-1-3-7-18)32-38-24(22)26-31-25(33-39-26)19-10-8-17(9-11-19)20(35)15-34-12-4-5-16(14-34)13-21(36)37/h1-3,6-11,16,20,35H,4-5,12-15H2,(H,36,37)/t16-,20-/m1/s1
InChIKey
YBQLZPRLWZZECJ-OXQOHEQNSA-N
Chemical Structure
2D Structure
2D structure of (3R)-1-[(S)-2-[4-[5-[3-Phenyl-4-(trifluoromethyl)isoxazole-5-yl]-1,2,4-oxadiazole-3-yl]phenyl]-2-hydroxyethyl]piperidine-3beta-acetic acid
CAS: 1265321-97-8
CID: 49868651
Formula: C27H25F3N4O5
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass542.17770440
Monoisotopic Mass542.17770440
Topological Polar Surface Area126 Ų
Heavy Atom Count39
Formal Charge0
Complexity809
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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