2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid

C30H26F3N3O4 — CID 66892349

About 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid

2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid (PubChem CID 66892349) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid
• PubChem CID: 66892349
• Molecular Formula: C30H26F3N3O4
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid
• SMILES: CC1C(c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1-c1cnn(C)c1
• InChI: InChI=1S/C30H26F3N3O4/c1-18-28(20-6-4-3-5-7-20)40-29(39)36(18)17-21-14-23(30(31,32)33)9-11-24(21)26-12-19(13-27(37)38)8-10-25(26)22-15-34-35(2)16-22/h3-12,14-16,18,28H,13,17H2,1-2H3,(H,37,38)
• InChIKey: XXRPBSREPSSOPL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid (CID 66892349) is 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid is CC1C(c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1-c1cnn(C)c1.

What is the InChIKey of 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid?

The InChIKey is XXRPBSREPSSOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-18-28(20-6-4-3-5-7-20)40-29(39)36(18)17-21-14-23(30(31,32)33)9-11-24(21)26-12-19(13-27(37)38)8-10-25(26)22-15-34-35(2)16-22/h3-12,14-16,18,28H,13,17H2,1-2H3,(H,37,38).

What are the key properties of 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid?

2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid has a molecular weight of 549.55 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid is sourced from PubChem (CID 66892349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).