3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C35H35F3N4O5 — CID 58429167

About 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 58429167) has the molecular formula C35H35F3N4O5 and a molecular weight of 648.68 g/mol. Its IUPAC name is 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
• PubChem CID: 58429167
• Molecular Formula: C35H35F3N4O5
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.26
• IUPAC Name: 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
• SMILES: O=C(O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C35H35F3N4O5/c36-35(37,38)32-31(47-34(40-32)42-17-13-26(14-18-42)25-5-2-1-3-6-25)29(43)19-24-9-10-30(39-21-24)41-15-11-23(12-16-41)22-46-28-8-4-7-27(20-28)33(44)45/h1-10,20-21,23,26H,11-19,22H2,(H,44,45)
• InChIKey: PSLNZXRZTOSYNY-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

The IUPAC name of 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 58429167) is 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

What is the SMILES notation for 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

The canonical SMILES for 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

The InChIKey is PSLNZXRZTOSYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O5/c36-35(37,38)32-31(47-34(40-32)42-17-13-26(14-18-42)25-5-2-1-3-6-25)29(43)19-24-9-10-30(39-21-24)41-15-11-23(12-16-41)22-46-28-8-4-7-27(20-28)33(44)45/h1-10,20-21,23,26H,11-19,22H2,(H,44,45).

What are the key properties of 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 648.68 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 58429167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).