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TC-E 5006 10mg

CAT: 0628-A13217-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A13217-10Size:10 mg
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CAS Number
1257395-14-4

Chemical Information

6-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-a-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-acetic acid
CAS Number1257395-14-4
PubChem CID68414868
IUPAC Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
Molecular FormulaC29H29F4NO2
Molecular Weight499.5
XLogP5.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity707
SMILES
CC1CCN(CC1)C(C2=CC=C(C=C2)F)C3=C(C=C(C=C3)C(C)C(=O)O)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)
InChIKey
ONYWALXTZFPKAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-a-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-acetic acid
CAS: 1257395-14-4
CID: 68414868
Formula: C29H29F4NO2
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass499.21344182
Monoisotopic Mass499.21344182
Topological Polar Surface Area40.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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