Structural Complex
Chemical ID: A1I5O
IUPAC Name: ~{N}-[(1~{S})-7-[3-[[ethanoyl(methyl)amino]methyl]phenyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[[(3~{R},4~{S})-3-fluoranylpiperidin-4-yl]methoxy]-~{N}-methyl-ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(COCC1CCNCC1)N[C@H]1CCCc2ccc(-c3ccccc3)cc21
InChI: InChI=1S/C24H30N2O2/c27-24(17-28-16-18-11-13-25-14-12-18)26-23-8-4-7-20-9-10-21(15-22(20)23)19-5-2-1-3-6-19/h1-3,5-6,9-10,15,18,23,25H,4,7-8,11-14,16-17H2,(H,26,27)/t23-/m0/s1
InChI Key: WXPJLVFEXSVIDI-QHCPKHFHSA-N
Physiochemical Descriptor:
Formula: C30 H37 F4 N3 O3
Molecular weight: 563.627
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-7-[3-[[ethanoyl(methyl)amino]methyl]phenyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[[(3~{R},4~{S})-3-fluoranylpiperidin-4-yl]methoxy]-~{N}-methyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H37F4N3O3/c1-19(38)36(2)16-20-6-4-7-21(12-20)23-13-25-24(26(14-23)30(32,33)34)8-5-9-28(25)37(3)29(39)18-40-17-22-10-11-35-15-27(22)31/h4,6-7,12-14,22,27-28,35H,5,8-11,15-18H2,1-3H3/t22-,27-,28-/m0/s1
InChIKey InChI 1.06 XAXHCRJINJIWNV-FAQZDJIUSA-N
SMILES_CANONICAL CACTVS 3.385 CN(Cc1cccc(c1)c2cc3[C@H](CCCc3c(c2)C(F)(F)F)N(C)C(=O)COC[C@@H]4CCNC[C@@H]4F)C(C)=O
SMILES CACTVS 3.385 CN(Cc1cccc(c1)c2cc3[CH](CCCc3c(c2)C(F)(F)F)N(C)C(=O)COC[CH]4CCNC[CH]4F)C(C)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)N(C)Cc1cccc(c1)c2cc3c(c(c2)C(F)(F)F)CCC[C@@H]3N(C)C(=O)COC[C@@H]4CCNC[C@@H]4F
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(C)Cc1cccc(c1)c2cc3c(c(c2)C(F)(F)F)CCCC3N(C)C(=O)COCC4CCNCC4F
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