3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate

C111H174F5N27O4 — CID 160745288

IUPAC3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC(C)C1.CC(C)c1cc(C2CCN(C)CC2)on1.CCCc1cnc(C2CCN(C)CC2)nc1.CCc1cnc(C2CCN(C)CC2)nc1.CCc1cnc(C2CCN(C)CC2)nc1.CN1CCC(c2nc(C(F)F)no2)CC1.CN1CCC(c2ncc(C(F)(F)F)cn2)CC1.Cc1cnc(C2CCN(C)CC2)nc1.Cc1cnc(C2CCN(C)CC2)nc1.Cc1cnc(C2CCN(C)CC2)nc1
InChIInChI=1S/C13H21N3.2C12H19N3.C12H20N2O.C11H14F3N3.3C11H17N3.C9H13F2N3O.C9H17NO2/c1-3-4-11-9-14-13(15-10-11)12-5-7-16(2)8-6-12;2*1-3-10-8-13-12(14-9-10)11-4-6-15(2)7-5-11;1-9(2)11-8-12(15-13-11)10-4-6-14(3)7-5-10;1-17-4-2-8(3-5-17)10-15-6-9(7-16-10)11(12,13)14;3*1-9-7-12-11(13-8-9)10-3-5-14(2)6-4-10;1-14-4-2-6(3-5-14)9-12-8(7(10)11)13-15-9;1-7(2)6-12-9(11)10-4-8(3)5-10/h9-10,12H,3-8H2,1-2H3;2*8-9,11H,3-7H2,1-2H3;8-10H,4-7H2,1-3H3;6-8H,2-5H2,1H3;3*7-8,10H,3-6H2,1-2H3;6-7H,2-5H2,1H3;7-8H,4-6H2,1-3H3
InChIKeyRWCSOBGSUZWLNH-UHFFFAOYSA-N
MW2045.79 g/mol
LogP19.18
Rot. Bonds17

About 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate

3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate (PubChem CID 160745288) has the molecular formula C111H174F5N27O4 and a molecular weight of 2045.79 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate
PubChem CID160745288
Molecular FormulaC111H174F5N27O4
Molecular Weight2045.79 g/mol
Exact Mass2044.42
IUPAC Name3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC(C)C1.CC(C)c1cc(C2CCN(C)CC2)on1.CCCc1cnc(C2CCN(C)CC2)nc1.CCc1cnc(C2CCN(C)CC2)nc1.CCc1cnc(C2CCN(C)CC2)nc1.CN1CCC(c2nc(C(F)F)no2)CC1.CN1CCC(c2ncc(C(F)(F)F)cn2)CC1.Cc1cnc(C2CCN(C)CC2)nc1.Cc1cnc(C2CCN(C)CC2)nc1.Cc1cnc(C2CCN(C)CC2)nc1
InChIInChI=1S/C13H21N3.2C12H19N3.C12H20N2O.C11H14F3N3.3C11H17N3.C9H13F2N3O.C9H17NO2/c1-3-4-11-9-14-13(15-10-11)12-5-7-16(2)8-6-12;2*1-3-10-8-13-12(14-9-10)11-4-6-15(2)7-5-11;1-9(2)11-8-12(15-13-11)10-4-6-14(3)7-5-10;1-17-4-2-8(3-5-17)10-15-6-9(7-16-10)11(12,13)14;3*1-9-7-12-11(13-8-9)10-3-5-14(2)6-4-10;1-14-4-2-6(3-5-14)9-12-8(7(10)11)13-15-9;1-7(2)6-12-9(11)10-4-8(3)5-10/h9-10,12H,3-8H2,1-2H3;2*8-9,11H,3-7H2,1-2H3;8-10H,4-7H2,1-3H3;6-8H,2-5H2,1H3;3*7-8,10H,3-6H2,1-2H3;6-7H,2-5H2,1H3;7-8H,4-6H2,1-3H3
InChIKeyRWCSOBGSUZWLNH-UHFFFAOYSA-N
XLogP19.18
TPSA304.11 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.79
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate?
The IUPAC name of 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate (CID 160745288) is 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate.
What is the SMILES notation for 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate?
The canonical SMILES for 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate is CC(C)COC(=O)N1CC(C)C1.CC(C)c1cc(C2CCN(C)CC2)on1.CCCc1cnc(C2CCN(C)CC2)nc1.CCc1cnc(C2CCN(C)CC2)nc1.CCc1cnc(C2CCN(C)CC2)nc1.CN1CCC(c2nc(C(F)F)no2)CC1.CN1CCC(c2ncc(C(F)(F)F)cn2)CC1.Cc1cnc(C2CCN(C)CC2)nc1.Cc1cnc(C2CCN(C)CC2)nc1.Cc1cnc(C2CCN(C)CC2)nc1.
What is the InChIKey of 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate?
The InChIKey is RWCSOBGSUZWLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.2C12H19N3.C12H20N2O.C11H14F3N3.3C11H17N3.C9H13F2N3O.C9H17NO2/c1-3-4-11-9-14-13(15-10-11)12-5-7-16(2)8-6-12;2*1-3-10-8-13-12(14-9-10)11-4-6-15(2)7-5-11;1-9(2)11-8-12(15-13-11)10-4-6-14(3)7-5-10;1-17-4-2-8(3-5-17)10-15-6-9(7-16-10)11(12,13)14;3*1-9-7-12-11(13-8-9)10-3-5-14(2)6-4-10;1-14-4-2-6(3-5-14)9-12-8(7(10)11)13-15-9;1-7(2)6-12-9(11)10-4-8(3)5-10/h9-10,12H,3-8H2,1-2H3;2*8-9,11H,3-7H2,1-2H3;8-10H,4-7H2,1-3H3;6-8H,2-5H2,1H3;3*7-8,10H,3-6H2,1-2H3;6-7H,2-5H2,1H3;7-8H,4-6H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate?
3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate has a molecular weight of 2045.79 g/mol, XLogP of 19.18, 17 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;bis(5-ethyl-2-(1-methylpiperidin-4-yl)pyrimidine);tris(5-methyl-2-(1-methylpiperidin-4-yl)pyrimidine);5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,2-oxazole;2-(1-methylpiperidin-4-yl)-5-propylpyrimidine;2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine;2-methylpropyl 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 160745288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).