3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H34F3NO5 — CID 146314499

About 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314499) has the molecular formula C32H34F3NO5 and a molecular weight of 569.62 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146314499
• Molecular Formula: C32H34F3NO5
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.24
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(-c2ccc(OC(F)(F)F)cc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H34F3NO5/c1-39-26-11-12-28(22-7-9-25(10-8-22)41-32(33,34)35)30(18-26)36-15-13-21(14-16-36)20-40-27-4-2-3-24(17-27)29(19-31(37)38)23-5-6-23/h2-4,7-12,17-18,21,23,29H,5-6,13-16,19-20H2,1H3,(H,37,38)
• InChIKey: QQMXBEDUSRFJOL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314499) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(-c2ccc(OC(F)(F)F)cc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is QQMXBEDUSRFJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO5/c1-39-26-11-12-28(22-7-9-25(10-8-22)41-32(33,34)35)30(18-26)36-15-13-21(14-16-36)20-40-27-4-2-3-24(17-27)29(19-31(37)38)23-5-6-23/h2-4,7-12,17-18,21,23,29H,5-6,13-16,19-20H2,1H3,(H,37,38).

What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 569.62 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).