4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid

C28H31F3N4O6 — CID 171348969

About 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid

4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 171348969) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
• PubChem CID: 171348969
• Molecular Formula: C28H31F3N4O6
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.22
• IUPAC Name: 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2nc(N3CCC(OCc4c(C5CCCCC5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1
• InChI: InChI=1S/C28H31F3N4O6/c29-28(30,31)39-22-4-2-1-3-20(22)23-21(24(40-33-23)16-5-6-16)15-38-19-11-13-35(14-12-19)27-32-25(41-34-27)17-7-9-18(10-8-17)26(36)37/h7-10,16,19-20,22H,1-6,11-15H2,(H,36,37)
• InChIKey: MLNHTZCYSMPUFH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 123.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?

The IUPAC name of 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 171348969) is 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid.

What is the SMILES notation for 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?

The canonical SMILES for 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2nc(N3CCC(OCc4c(C5CCCCC5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1.

What is the InChIKey of 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?

The InChIKey is MLNHTZCYSMPUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c29-28(30,31)39-22-4-2-1-3-20(22)23-21(24(40-33-23)16-5-6-16)15-38-19-11-13-35(14-12-19)27-32-25(41-34-27)17-7-9-18(10-8-17)26(36)37/h7-10,16,19-20,22H,1-6,11-15H2,(H,36,37).

What are the key properties of 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?

4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 576.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 171348969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).