4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C₃₃H₃₁F₃N₄O₆ — CID 164622189

About 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164622189) has the molecular formula C₃₃H₃₁F₃N₄O₆ and a molecular weight of 636.63 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 164622189
• Molecular Formula: C₃₃H₃₁F₃N₄O₆
• Molecular Weight: 636.63 g/mol
• Exact Mass: 636.22
• IUPAC Name: 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(OC(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C33H31F3N4O6/c1-18-13-22(30(41)42)9-11-24(18)20-10-12-28(44-5)25(15-20)26-16-37-31(39(3)4)38-27(26)17-40-19(2)29(45-32(40)43)21-7-6-8-23(14-21)46-33(34,35)36/h6-16,19,29H,17H2,1-5H3,(H,41,42)/t19-,29-/m0/s1
• InChIKey: OCQZGRHROYLZIV-SLQAJWMNSA-N
• XLogP: 6.87
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164622189) is 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(OC(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The InChIKey is OCQZGRHROYLZIV-SLQAJWMNSA-N. The full InChI is InChI=1S/C33H31F3N4O6/c1-18-13-22(30(41)42)9-11-24(18)20-10-12-28(44-5)25(15-20)26-16-37-31(39(3)4)38-27(26)17-40-19(2)29(45-32(40)43)21-7-6-8-23(14-21)46-33(34,35)36/h6-16,19,29H,17H2,1-5H3,(H,41,42)/t19-,29-/m0/s1.

What are the key properties of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 636.63 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164622189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164622189 — identifiers, structure, computed properties (public domain)

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