4-fluoro-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

C35H34F4N4O5 — CID 58428968

About 4-fluoro-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

4-fluoro-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 58428968) has the molecular formula C35H34F4N4O5 and a molecular weight of 666.67 g/mol. Its IUPAC name is 4-fluoro-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: 4-fluoro-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: 58428968
• Molecular Formula: C35H34F4N4O5
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.25
• IUPAC Name: 4-fluoro-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)c1ccc(F)c(OCC2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C35H34F4N4O5/c36-27-8-7-26(33(45)46)19-29(27)47-21-22-10-14-42(15-11-22)30-9-6-23(20-40-30)18-28(44)31-32(35(37,38)39)41-34(48-31)43-16-12-25(13-17-43)24-4-2-1-3-5-24/h1-9,19-20,22,25H,10-18,21H2,(H,45,46)
• InChIKey: OPJPSYLZICUJIJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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 4-fluoro-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 58428968) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c1ccc(F)c(OCC2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of 4-fluoro-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 OPJPSYLZICUJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N4O5/c36-27-8-7-26(33(45)46)19-29(27)47-21-22-10-14-42(15-11-22)30-9-6-23(20-40-30)18-28(44)31-32(35(37,38)39)41-34(48-31)43-16-12-25(13-17-43)24-4-2-1-3-5-24/h1-9,19-20,22,25H,10-18,21H2,(H,45,46).

What are the key properties of 4-fluoro-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?

4-fluoro-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 666.67 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-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 58428968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).