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CETP-IN-3 1mg

CAT: 0628-A18878-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A18878-1Size:1 mg
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CAS Number
939391-31-8

Chemical Information

Cetp-IN-3
CAS Number939391-31-8
PubChem CID59458454
IUPAC Name2-amino-N-[(1R)-1-(3-cyclopropyloxy-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide
Molecular FormulaC30H24F12N2O4
Molecular Weight704.5
XLogP7.4
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity1070
SMILES
C1CC1OC2=C(C=CC(=C2)[C@](CC3=CC=CC=C3)(C4=CC(=CC(=C4)F)OC(C(F)F)(F)F)NC(=O)C(C(C(F)(F)F)(C(F)(F)F)O)N)F
InChI
InChI=1S/C30H24F12N2O4/c31-18-10-17(11-20(13-18)48-28(35,36)25(33)34)26(14-15-4-2-1-3-5-15,16-6-9-21(32)22(12-16)47-19-7-8-19)44-24(45)23(43)27(46,29(37,38)39)30(40,41)42/h1-6,9-13,19,23,25,46H,7-8,14,43H2,(H,44,45)/t23?,26-/m1/s1
InChIKey
SUCYPMXMOHRURB-ANWICMFUSA-N
Chemical Structure
2D Structure
2D structure of Cetp-IN-3
CAS: 939391-31-8
CID: 59458454
Formula: C30H24F12N2O4
MW: 704.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.5
XLogP37.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Exact Mass704.1544452
Monoisotopic Mass704.1544452
Topological Polar Surface Area93.8 Ų
Heavy Atom Count48
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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