4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid

C37H35F3N4O6 — CID 118600475

About 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid

4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid (PubChem CID 118600475) has the molecular formula C37H35F3N4O6 and a molecular weight of 688.70 g/mol. Its IUPAC name is 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid
• PubChem CID: 118600475
• Molecular Formula: C37H35F3N4O6
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.25
• IUPAC Name: 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC2CO3)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C37H35F3N4O6/c1-19-9-24(12-25(10-19)37(38,39)40)33-21(3)43(36(47)50-33)17-31-30(15-41-35(42-31)44-16-27-14-26(44)18-49-27)29-13-22(6-8-32(29)48-4)28-7-5-23(34(45)46)11-20(28)2/h5-13,15,21,26-27,33H,14,16-18H2,1-4H3,(H,45,46)/t21-,26?,27?,33-/m0/s1
• InChIKey: AMZFPXDQISYEOK-JZXABLBRSA-N
• XLogP: 7.21
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid (CID 118600475) is 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC2CO3)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The InChIKey is AMZFPXDQISYEOK-JZXABLBRSA-N. The full InChI is InChI=1S/C37H35F3N4O6/c1-19-9-24(12-25(10-19)37(38,39)40)33-21(3)43(36(47)50-33)17-31-30(15-41-35(42-31)44-16-27-14-26(44)18-49-27)29-13-22(6-8-32(29)48-4)28-7-5-23(34(45)46)11-20(28)2/h5-13,15,21,26-27,33H,14,16-18H2,1-4H3,(H,45,46)/t21-,26?,27?,33-/m0/s1.

What are the key properties of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid has a molecular weight of 688.70 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 118600475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).