chempirical

(S)-(3-(3,4-Dichlorophenyl)-3-(3-iodopropyl)piperidin-1-yl)(phenyl)methanone

C21H22Cl2INOCAS 188916-67-8502.22 g/mol

Open in Covalent MOL file
NOIClCl
Alkyl halideAmideAryl halide

Properties

Molecular formula
C21H22Cl2INO
Molar mass
502.22 g/mol
Exact mass
501.0123 Da
logP
6.38Crippen estimate
Polar surface area
20.3 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
188916-67-8
SMILES
C1C[C@](CN(C1)C(=O)C2=CC=CC=C2)(CCCI)C3=CC(=C(C=C3)Cl)Cl
InChIKey
XFAAEZSRGNMTTA-NRFANRHFSA-N
InChI
InChI=1S/C21H22Cl2INO/c22-18-9-8-17(14-19(18)23)21(10-4-12-24)11-5-13-25(15-21)20(26)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13,15H2/t21-/m0/s1

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Work with (S)-(3-(3,4-Dichlorophenyl)-3-(3-iodopropyl)piperidin-1-yl)(phenyl)methanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzoylpiperidine776-75-042 % similar N-Benzoyl-4-perhydroazepinone15923-40-738 % similar 1-Benzoylpiperazine13754-38-635 % similar 1-Benzoyl-4-piperidone24686-78-035 % similar 3,4-Dichlorobenzophenone6284-79-335 % similar 2-Chloro-5-(trifluoromethyl)benzophenone789-96-835 % similar N,N-Diethylbenzamide1696-17-934 % similar Benzoylpiperazine hydrochloride56227-55-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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