tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 159078715) has the molecular formula C81H81ClF6N12O8 and a molecular weight of 1500.06 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name	tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID	159078715
Molecular Formula	C81H81ClF6N12O8
Molecular Weight	1500.06 g/mol
Exact Mass	1498.59
IUPAC Name	tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILES	CCOc1cc(-c2nc(-c3ccc(CN(C)C)cc3)no2)ccc1C.CCOc1cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)no2)ccc1C.FC(F)(F)c1cc(-c2nc(-c3ccc(CN4CCCC4)cc3)no2)ccc1-c1ccccc1.FC(F)(F)c1cc(-c2nc(-c3ccncc3)no2)ccc1Cl
InChI	InChI=1S/C26H22F3N3O.C21H29N3O4.C20H23N3O2.C14H7ClF3N3O/c27-26(28,29)23-16-21(12-13-22(23)19-6-2-1-3-7-19)25-30-24(31-33-25)20-10-8-18(9-11-20)17-32-14-4-5-15-32;1-6-26-17-13-16(8-7-14(17)2)19-22-18(23-28-19)15-9-11-24(12-10-15)20(25)27-21(3,4)5;1-5-24-18-12-17(9-6-14(18)2)20-21-19(22-25-20)16-10-7-15(8-11-16)13-23(3)4;15-11-2-1-9(7-10(11)14(16,17)18)13-20-12(21-22-13)8-3-5-19-6-4-8/h1-3,6-13,16H,4-5,14-15,17H2;7-8,13,15H,6,9-12H2,1-5H3;6-12H,5,13H2,1-4H3;1-7H
InChIKey	KAOSGXMOBZUEJM-UHFFFAOYSA-N
XLogP	19.89
TPSA	223.05 Å²
H-Bond Donors
H-Bond Acceptors	19
Rotatable Bonds	17
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.06
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Analyze tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 159078715) is tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is CCOc1cc(-c2nc(-c3ccc(CN(C)C)cc3)no2)ccc1C.CCOc1cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)no2)ccc1C.FC(F)(F)c1cc(-c2nc(-c3ccc(CN4CCCC4)cc3)no2)ccc1-c1ccccc1.FC(F)(F)c1cc(-c2nc(-c3ccncc3)no2)ccc1Cl.

What is the InChIKey of tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is KAOSGXMOBZUEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O.C21H29N3O4.C20H23N3O2.C14H7ClF3N3O/c27-26(28,29)23-16-21(12-13-22(23)19-6-2-1-3-7-19)25-30-24(31-33-25)20-10-8-18(9-11-20)17-32-14-4-5-15-32;1-6-26-17-13-16(8-7-14(17)2)19-22-18(23-28-19)15-9-11-24(12-10-15)20(25)27-21(3,4)5;1-5-24-18-12-17(9-6-14(18)2)20-21-19(22-25-20)16-10-7-15(8-11-16)13-23(3)4;15-11-2-1-9(7-10(11)14(16,17)18)13-20-12(21-22-13)8-3-5-19-6-4-8/h1-3,6-13,16H,4-5,14-15,17H2;7-8,13,15H,6,9-12H2,1-5H3;6-12H,5,13H2,1-4H3;1-7H.

What are the key properties of tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?

Where does this data come from?

All data for tert-butyl 4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;5-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;1-[4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine;5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 159078715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).