N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide

C37H45F4N3O4 — CID 167077783

About N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 167077783) has the molecular formula C37H45F4N3O4 and a molecular weight of 671.78 g/mol. Its IUPAC name is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide
• PubChem CID: 167077783
• Molecular Formula: C37H45F4N3O4
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.33
• IUPAC Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide
• SMILES: CCOc1ccc(-c2cc(N(CC34CCC(c5nc(C(C)(C)C)no5)(CC3)CC4)C(=O)C3CCC(O)(C(F)(F)F)CC3)ccc2F)cc1
• InChI: InChI=1S/C37H45F4N3O4/c1-5-47-27-9-6-24(7-10-27)28-22-26(8-11-29(28)38)44(30(45)25-12-14-36(46,15-13-25)37(39,40)41)23-34-16-19-35(20-17-34,21-18-34)32-42-31(43-48-32)33(2,3)4/h6-11,22,25,46H,5,12-21,23H2,1-4H3
• InChIKey: IADMCVKNXWZIJG-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 167077783) is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide is CCOc1ccc(-c2cc(N(CC34CCC(c5nc(C(C)(C)C)no5)(CC3)CC4)C(=O)C3CCC(O)(C(F)(F)F)CC3)ccc2F)cc1.

What is the InChIKey of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The InChIKey is IADMCVKNXWZIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F4N3O4/c1-5-47-27-9-6-24(7-10-27)28-22-26(8-11-29(28)38)44(30(45)25-12-14-36(46,15-13-25)37(39,40)41)23-34-16-19-35(20-17-34,21-18-34)32-42-31(43-48-32)33(2,3)4/h6-11,22,25,46H,5,12-21,23H2,1-4H3.

What are the key properties of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide?

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 671.78 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167077783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).