4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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

C110H104F9N13O16 — CID 162159995

About 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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

4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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 162159995) has the molecular formula C110H104F9N13O16 and a molecular weight of 2035.10 g/mol. Its IUPAC name is 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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.

Molecular Properties

• Compound Name: 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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: 162159995
• Molecular Formula: C110H104F9N13O16
• Molecular Weight: 2035.10 g/mol
• Exact Mass: 2033.76
• IUPAC Name: 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2ccnc2C)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.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.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2(C)C)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C37H35F3N4O6.C37H37F3N4O5.C36H32F3N5O5/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;1-20-13-25(16-26(14-20)37(38,39)40)32-22(3)43(35(47)49-32)19-30-29(18-41-34(42-30)44-12-11-36(44,4)5)28-17-23(8-10-31(28)48-6)27-9-7-24(33(45)46)15-21(27)2;1-19-12-25(15-26(13-19)36(37,38)39)32-21(3)44(35(47)49-32)18-30-29(17-41-34(42-30)43-11-10-40-22(43)4)28-16-23(7-9-31(28)48-5)27-8-6-24(33(45)46)14-20(27)2/h5-13,15,21,26-27,33H,14,16-18H2,1-4H3,(H,45,46);7-10,13-18,22,32H,11-12,19H2,1-6H3,(H,45,46);6-17,21,32H,18H2,1-5H3,(H,45,46)/t21-,26?,27?,33-;22-,32-;21-,32-/m000/s1
• InChIKey: ZMIQDQLMIHSWGZ-UOYOCUMJSA-N
• XLogP: 23.17
• TPSA: 339.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.10
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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 (CID 162159995) is 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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.

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

The canonical SMILES for 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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 is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2ccnc2C)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.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.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2(C)C)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is ZMIQDQLMIHSWGZ-UOYOCUMJSA-N. The full InChI is InChI=1S/C37H35F3N4O6.C37H37F3N4O5.C36H32F3N5O5/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;1-20-13-25(16-26(14-20)37(38,39)40)32-22(3)43(35(47)49-32)19-30-29(18-41-34(42-30)44-12-11-36(44,4)5)28-17-23(8-10-31(28)48-6)27-9-7-24(33(45)46)15-21(27)2;1-19-12-25(15-26(13-19)36(37,38)39)32-21(3)44(35(47)49-32)18-30-29(17-41-34(42-30)43-11-10-40-22(43)4)28-16-23(7-9-31(28)48-5)27-8-6-24(33(45)46)14-20(27)2/h5-13,15,21,26-27,33H,14,16-18H2,1-4H3,(H,45,46);7-10,13-18,22,32H,11-12,19H2,1-6H3,(H,45,46);6-17,21,32H,18H2,1-5H3,(H,45,46)/t21-,26?,27?,33-;22-,32-;21-,32-/m000/s1.

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

4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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 2035.10 g/mol, XLogP of 23.17, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(2,2-dimethylazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[4-methoxy-3-[2-(2-methylimidazol-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]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 is sourced from PubChem (CID 162159995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).