Structural Complex
Chemical ID: H2R
IUPAC Name: N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccccn3)c2)CC1
InChI: InChI=1S/C23H24N4O2/c28-23(26-20-6-4-11-24-17-20)27-13-9-18(10-14-27)15-19-5-3-7-21(16-19)29-22-8-1-2-12-25-22/h1-8,11-12,16-18H,9-10,13-15H2,(H,26,28)
InChI Key: UEIDCMDXMMYTMT-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H23 F3 N4 O2
Molecular weight: 456.460
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)
InChIKey InChI 1.03 NBOJHRYUGLRASX-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1
SMILES CACTVS 3.385 FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)Nc4cccnc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)Nc4cccnc4
Chemical Database Mapping
Database Reference ID
PubChem 25154867
ChEBI 95030
ZINC ZINC000043205344
SureChEMBL SCHEMBL15546017
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