[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

C23H20F3N3O7 — CID 90450345

About [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 90450345) has the molecular formula C23H20F3N3O7 and a molecular weight of 507.42 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• PubChem CID: 90450345
• Molecular Formula: C23H20F3N3O7
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.13
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• SMILES: O=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
• InChI: InChI=1S/C23H20F3N3O7/c24-23(25,26)17-7-5-16(6-8-17)19-27-18(28-36-19)15-3-1-14(2-4-15)13-29-11-9-22(10-12-29,34-20(30)31)35-21(32)33/h1-8H,9-13H2,(H,30,31)(H,32,33)
• InChIKey: KVZUNMZDITTWSV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The IUPAC name of [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (CID 90450345) is [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

What is the SMILES notation for [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The canonical SMILES for [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is O=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1.

What is the InChIKey of [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The InChIKey is KVZUNMZDITTWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O7/c24-23(25,26)17-7-5-16(6-8-17)19-27-18(28-36-19)15-3-1-14(2-4-15)13-29-11-9-22(10-12-29,34-20(30)31)35-21(32)33/h1-8H,9-13H2,(H,30,31)(H,32,33).

What are the key properties of [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 507.42 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 90450345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).