4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

C32H31F2N3O5 — CID 140886503

About 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (PubChem CID 140886503) has the molecular formula C32H31F2N3O5 and a molecular weight of 575.61 g/mol. Its IUPAC name is 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
• PubChem CID: 140886503
• Molecular Formula: C32H31F2N3O5
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.22
• IUPAC Name: 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C32H31F2N3O5/c1-20-29(37(25-6-4-3-5-7-25)35-30(20)21-8-10-22(11-9-21)32(39)40)18-26(38)16-24-19-36(14-15-41-2)42-31(24)23-12-13-27(33)28(34)17-23/h3-13,17,24,31H,14-16,18-19H2,1-2H3,(H,39,40)/t24-,31+/m1/s1
• InChIKey: LGUCDIDLVUPDPA-XJFCNFDWSA-N
• XLogP: 5.58
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

The IUPAC name of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (CID 140886503) is 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

The canonical SMILES for 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

The InChIKey is LGUCDIDLVUPDPA-XJFCNFDWSA-N. The full InChI is InChI=1S/C32H31F2N3O5/c1-20-29(37(25-6-4-3-5-7-25)35-30(20)21-8-10-22(11-9-21)32(39)40)18-26(38)16-24-19-36(14-15-41-2)42-31(24)23-12-13-27(33)28(34)17-23/h3-13,17,24,31H,14-16,18-19H2,1-2H3,(H,39,40)/t24-,31+/m1/s1.

What are the key properties of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid has a molecular weight of 575.61 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 140886503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).