4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile

C31H26F4N4O5 — CID 69109340

About 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile

4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile (PubChem CID 69109340) has the molecular formula C31H26F4N4O5 and a molecular weight of 610.56 g/mol. Its IUPAC name is 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile
• PubChem CID: 69109340
• Molecular Formula: C31H26F4N4O5
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.18
• IUPAC Name: 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2ccc(OC(F)(F)F)c(CNC3CCN(C(=O)CN4C(=O)COC4=O)CC3c3ccccc3)c2)c(F)c1
• InChI: InChI=1S/C31H26F4N4O5/c32-25-12-19(14-36)6-8-23(25)21-7-9-27(44-31(33,34)35)22(13-21)15-37-26-10-11-38(16-24(26)20-4-2-1-3-5-20)28(40)17-39-29(41)18-43-30(39)42/h1-9,12-13,24,26,37H,10-11,15-18H2
• InChIKey: KDHHPJBKMVPCEW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile (CID 69109340) is 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile is N#Cc1ccc(-c2ccc(OC(F)(F)F)c(CNC3CCN(C(=O)CN4C(=O)COC4=O)CC3c3ccccc3)c2)c(F)c1.

What is the InChIKey of 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile?

The InChIKey is KDHHPJBKMVPCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N4O5/c32-25-12-19(14-36)6-8-23(25)21-7-9-27(44-31(33,34)35)22(13-21)15-37-26-10-11-38(16-24(26)20-4-2-1-3-5-20)28(40)17-39-29(41)18-43-30(39)42/h1-9,12-13,24,26,37H,10-11,15-18H2.

What are the key properties of 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile?

4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile has a molecular weight of 610.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 69109340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).