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

C32H40F2N4O3 — CID 146950429

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

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 146950429) has the molecular formula C32H40F2N4O3 and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-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-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 146950429
• Molecular Formula: C32H40F2N4O3
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.31
• IUPAC Name: 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: CCN1CCC(COc2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC)O[C@H]3c3ccc(F)c(F)c3)c2C)CC1
• InChI: InChI=1S/C32H40F2N4O3/c1-4-36-15-13-23(14-16-36)21-40-32-22(3)30(38(35-32)26-9-7-6-8-10-26)19-27(39)17-25-20-37(5-2)41-31(25)24-11-12-28(33)29(34)18-24/h6-12,18,23,25,31H,4-5,13-17,19-21H2,1-3H3/t25-,31+/m1/s1
• InChIKey: AIPVPYWTMKUGDD-NJHZRGNWSA-N
• XLogP: 5.70
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	5.70
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-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-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-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 146950429) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-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-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-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-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is CCN1CCC(COc2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC)O[C@H]3c3ccc(F)c(F)c3)c2C)CC1.

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

The InChIKey is AIPVPYWTMKUGDD-NJHZRGNWSA-N. The full InChI is InChI=1S/C32H40F2N4O3/c1-4-36-15-13-23(14-16-36)21-40-32-22(3)30(38(35-32)26-9-7-6-8-10-26)19-27(39)17-25-20-37(5-2)41-31(25)24-11-12-28(33)29(34)18-24/h6-12,18,23,25,31H,4-5,13-17,19-21H2,1-3H3/t25-,31+/m1/s1.

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

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 566.69 g/mol, XLogP of 5.70, 11 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-[3-[(1-ethylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 146950429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).