N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide

C35H36F5N3O3 — CID 155064174

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 155064174) has the molecular formula C35H36F5N3O3 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide
• PubChem CID: 155064174
• Molecular Formula: C35H36F5N3O3
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide
• SMILES: O=C(C1CC2(F)CC1C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cccc(OC(F)(F)C(F)F)c2)c1
• InChI: InChI=1S/C35H36F5N3O3/c36-30(37)35(39,40)45-26-6-2-4-23(16-26)22-3-1-5-25(15-22)43(29(44)27-19-34(38)17-24(27)18-34)20-32-9-12-33(13-10-32,14-11-32)31-41-28(42-46-31)21-7-8-21/h1-6,15-16,21,24,27,30H,7-14,17-20H2
• InChIKey: DBBXPMJVSXVGKR-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide?

The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide (CID 155064174) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide.

What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide?

The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide is O=C(C1CC2(F)CC1C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cccc(OC(F)(F)C(F)F)c2)c1.

What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide?

The InChIKey is DBBXPMJVSXVGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F5N3O3/c36-30(37)35(39,40)45-26-6-2-4-23(16-26)22-3-1-5-25(15-22)43(29(44)27-19-34(38)17-24(27)18-34)20-32-9-12-33(13-10-32,14-11-32)31-41-28(42-46-31)21-7-8-21/h1-6,15-16,21,24,27,30H,7-14,17-20H2.

What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide?

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 641.68 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-N-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]bicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 155064174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).