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Hh-Ag1.5 5mg

CAT: 0628-A12920-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12920-5Size:5 mg
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CAS Number
612542-14-0

Chemical Information

3-Chloro-4,7-Difluoro-N-[trans-4-(Methylamino)cyclohexyl]-N-[3-(Pyridin-4-Yl)benzyl]-1-Benzothiophene-2-Carboxamide
CAS Number612542-14-0
PubChem CID44195701
IUPAC Name3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
Molecular FormulaC28H26ClF2N3OS
Molecular Weight526.0
XLogP6.5
Topological Polar Surface Area73.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity736
SMILES
CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=C(C=CC(=C5S4)F)F)Cl
InChI
InChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3
InChIKey
RXZDWPYJFCAZCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Chloro-4,7-Difluoro-N-[trans-4-(Methylamino)cyclohexyl]-N-[3-(Pyridin-4-Yl)benzyl]-1-Benzothiophene-2-Carboxamide
CAS: 612542-14-0
CID: 44195701
Formula: C28H26ClF2N3OS
MW: 526.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.0
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass525.1453177
Monoisotopic Mass525.1453177
Topological Polar Surface Area73.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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