1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one

C31H38F2N4O3 — CID 149309156

About 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 149309156) has the molecular formula C31H38F2N4O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 149309156
• Molecular Formula: C31H38F2N4O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: CCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C31H38F2N4O3/c1-4-36-19-24(30(40-36)23-10-11-27(32)28(33)17-23)16-26(38)18-29-21(2)31(34-37(29)25-8-6-5-7-9-25)39-20-22-12-14-35(3)15-13-22/h5-11,17,22,24,30H,4,12-16,18-20H2,1-3H3/t24-,30+/m1/s1
• InChIKey: XYGPEKFWPZHOGY-HLADLETHSA-N
• XLogP: 5.31
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one (CID 149309156) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one is CCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is XYGPEKFWPZHOGY-HLADLETHSA-N. The full InChI is InChI=1S/C31H38F2N4O3/c1-4-36-19-24(30(40-36)23-10-11-27(32)28(33)17-23)16-26(38)18-29-21(2)31(34-37(29)25-8-6-5-7-9-25)39-20-22-12-14-35(3)15-13-22/h5-11,17,22,24,30H,4,12-16,18-20H2,1-3H3/t24-,30+/m1/s1.

What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 552.67 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 149309156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).