(5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole

C29H34F4N2O4 — CID 153349014

About (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole

(5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole (PubChem CID 153349014) has the molecular formula C29H34F4N2O4 and a molecular weight of 550.59 g/mol. Its IUPAC name is (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole
• PubChem CID: 153349014
• Molecular Formula: C29H34F4N2O4
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.25
• IUPAC Name: (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole
• SMILES: C=O.CCC[C@@H]1[C@H](CC)CCC(=O)N1c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC.Cc1ccon1
• InChI: InChI=1S/C24H27F4NO2.C4H5NO.CH2O/c1-4-7-20-15(5-2)10-11-23(30)29(20)21-14-19(25)18(13-22(21)31-3)16-8-6-9-17(12-16)24(26,27)28;1-4-2-3-6-5-4;1-2/h6,8-9,12-15,20H,4-5,7,10-11H2,1-3H3;2-3H,1H3;1H2/t15-,20-;;/m1../s1
• InChIKey: HULOVHRRUBFUGG-NINIKJMRSA-N
• XLogP: 7.64
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole?

The IUPAC name of (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole (CID 153349014) is (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole.

What is the SMILES notation for (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole?

The canonical SMILES for (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole is C=O.CCC[C@@H]1[C@H](CC)CCC(=O)N1c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC.Cc1ccon1.

What is the InChIKey of (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole?

The InChIKey is HULOVHRRUBFUGG-NINIKJMRSA-N. The full InChI is InChI=1S/C24H27F4NO2.C4H5NO.CH2O/c1-4-7-20-15(5-2)10-11-23(30)29(20)21-14-19(25)18(13-22(21)31-3)16-8-6-9-17(12-16)24(26,27)28;1-4-2-3-6-5-4;1-2/h6,8-9,12-15,20H,4-5,7,10-11H2,1-3H3;2-3H,1H3;1H2/t15-,20-;;/m1../s1.

What are the key properties of (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole?

(5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole has a molecular weight of 550.59 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole is sourced from PubChem (CID 153349014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).