Structural Complex
Chemical ID: Q80
IUPAC Name: 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccn3)O2)cc1
InChI: InChI=1S/C21H23N3O2S/c1-2-6-18(7-3-1)9-10-21(16-24-13-12-22-17-24)25-14-19(26-21)15-27-20-8-4-5-11-23-20/h1-8,11-13,17,19H,9-10,14-16H2/t19-,21+/m0/s1
InChI Key: PKWLYOMONWSNHA-PZJWPPBQSA-N
Physiochemical Descriptor:
Formula: C22 H21 Cl F3 N3 O2 S
Molecular weight: 483.934
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 10.04 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
OpenEye OEToolkits 1.5.0 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4
SMILES_CANONICAL CACTVS 3.341 FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
SMILES CACTVS 3.341 FC(F)(F)c1ccc(SC[CH]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl
InChI InChI 1.03 InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
InChIKey InChI 1.03 QJIXKBNNYAEGKH-PZJWPPBQSA-N
Chemical Database Mapping
Database Reference ID
PubChem 25141497
ZINC ZINC000040402709
SureChEMBL SCHEMBL10247510
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