4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid

C33H29F3N2O5 — CID 25010059

About 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid

4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid (PubChem CID 25010059) has the molecular formula C33H29F3N2O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
• PubChem CID: 25010059
• Molecular Formula: C33H29F3N2O5
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.20
• IUPAC Name: 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(C)c2)[C@@H]1C
• InChI: InChI=1S/C33H29F3N2O5/c1-18-13-23(31(39)40)5-8-26(18)21-6-10-29(42-4)28(16-21)27-9-7-25(33(34,35)36)15-24(27)17-38-20(3)30(43-32(38)41)22-11-12-37-19(2)14-22/h5-16,20,30H,17H2,1-4H3,(H,39,40)/t20-,30-/m0/s1
• InChIKey: PPZMWWCYKYZYDS-WRGVRERRSA-N
• XLogP: 7.84
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid (CID 25010059) is 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(C)c2)[C@@H]1C.

What is the InChIKey of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?

The InChIKey is PPZMWWCYKYZYDS-WRGVRERRSA-N. The full InChI is InChI=1S/C33H29F3N2O5/c1-18-13-23(31(39)40)5-8-26(18)21-6-10-29(42-4)28(16-21)27-9-7-25(33(34,35)36)15-24(27)17-38-20(3)30(43-32(38)41)22-11-12-37-19(2)14-22/h5-16,20,30H,17H2,1-4H3,(H,39,40)/t20-,30-/m0/s1.

What are the key properties of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?

4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid has a molecular weight of 590.60 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 25010059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).