(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C29H36F3NO5 — CID 146314456

About (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314456) has the molecular formula C29H36F3NO5 and a molecular weight of 535.60 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146314456
• Molecular Formula: C29H36F3NO5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(C(C)OCC(F)(F)F)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C29H36F3NO5/c1-19(38-18-29(30,31)32)25-9-8-23(36-2)15-27(25)33-12-10-20(11-13-33)17-37-24-5-3-4-22(14-24)26(16-28(34)35)21-6-7-21/h3-5,8-9,14-15,19-21,26H,6-7,10-13,16-18H2,1-2H3,(H,34,35)/t19?,26-/m0/s1
• InChIKey: OEBQFUXVYSFFGV-SYCQMTRVSA-N
• XLogP: 6.60
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314456) is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(C)OCC(F)(F)F)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.

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

The InChIKey is OEBQFUXVYSFFGV-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H36F3NO5/c1-19(38-18-29(30,31)32)25-9-8-23(36-2)15-27(25)33-12-10-20(11-13-33)17-37-24-5-3-4-22(14-24)26(16-28(34)35)21-6-7-21/h3-5,8-9,14-15,19-21,26H,6-7,10-13,16-18H2,1-2H3,(H,34,35)/t19?,26-/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 535.60 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).