3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid

C33H33F6N3O5 — CID 126691674

About 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid

3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid (PubChem CID 126691674) has the molecular formula C33H33F6N3O5 and a molecular weight of 665.63 g/mol. Its IUPAC name is 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
• PubChem CID: 126691674
• Molecular Formula: C33H33F6N3O5
• Molecular Weight: 665.63 g/mol
• Exact Mass: 665.23
• IUPAC Name: 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
• SMILES: COc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCCC2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
• InChI: InChI=1S/C33H33F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(45)42(19)18-26-24(8-10-28(40-26)41-12-4-3-5-13-41)25-14-20(7-11-29(43)44)6-9-27(25)46-2/h6,8-10,14-17,19,30H,3-5,7,11-13,18H2,1-2H3,(H,43,44)
• InChIKey: JPKCSKJMUYUSFE-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

The IUPAC name of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid (CID 126691674) is 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

The canonical SMILES for 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1-c1ccc(N2CCCCC2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.

What is the InChIKey of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

The InChIKey is JPKCSKJMUYUSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(45)42(19)18-26-24(8-10-28(40-26)41-12-4-3-5-13-41)25-14-20(7-11-29(43)44)6-9-27(25)46-2/h6,8-10,14-17,19,30H,3-5,7,11-13,18H2,1-2H3,(H,43,44).

What are the key properties of 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid?

3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 665.63 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 126691674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).