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1-Benzyl-I3C

CAT: 0127-BUP20397-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20397-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1922099-21-5
Synonyms
(1-benzyl-1h-indol-3-yl) methanol
Purity
=95%
Smiles
C(=O)(C=1C=C(C=CC1)C=2C=CN=CC2)N3CC(C(NC4=CC=C(Cl)C=C4)=O)CC(F)(F)C3

Chemical Information

N-(4-Chlorophenyl)-5,5-difluoro-1-(3-(pyridin-4-yl)benzoyl)piperidine-3-carboxamide
CAS Number1922099-21-5
PubChem CID121317958
IUPAC NameN-(4-chlorophenyl)-5,5-difluoro-1-(3-pyridin-4-ylbenzoyl)piperidine-3-carboxamide
Molecular FormulaC24H20ClF2N3O2
Molecular Weight455.9
XLogP4.2
Topological Polar Surface Area62.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity666
SMILES
C1C(CN(CC1(F)F)C(=O)C2=CC=CC(=C2)C3=CC=NC=C3)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClF2N3O2/c25-20-4-6-21(7-5-20)29-22(31)19-13-24(26,27)15-30(14-19)23(32)18-3-1-2-17(12-18)16-8-10-28-11-9-16/h1-12,19H,13-15H2,(H,29,31)
InChIKey
MKJLDLGLVZUENS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-Chlorophenyl)-5,5-difluoro-1-(3-(pyridin-4-yl)benzoyl)piperidine-3-carboxamide
CAS: 1922099-21-5
CID: 121317958
Formula: C24H20ClF2N3O2
MW: 455.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.9
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass455.1212109
Monoisotopic Mass455.1212109
Topological Polar Surface Area62.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity666
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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