4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid

C101H99F7N10O16 — CID 159281335

About 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid

4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid (PubChem CID 159281335) has the molecular formula C101H99F7N10O16 and a molecular weight of 1841.94 g/mol. Its IUPAC name is 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid
• PubChem CID: 159281335
• Molecular Formula: C101H99F7N10O16
• Molecular Weight: 1841.94 g/mol
• Exact Mass: 1840.71
• IUPAC Name: 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cccc(C)c2)[C@@H]1C.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ccc(CCC(=O)O)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cccc(C)c2)[C@@H]1C
• InChI: InChI=1S/C36H35F3N4O6.C35H33F2N3O5.C30H31F2N3O5/c1-20-13-25(16-26(14-20)36(37,38)39)32-22(3)43(35(46)49-32)19-30-29(18-40-34(41-30)42-9-11-48-12-10-42)28-17-23(6-8-31(28)47-4)27-7-5-24(33(44)45)15-21(27)2;1-20-6-5-7-24(14-20)32-22(3)40(34(43)45-32)17-29-27(11-13-31(38-29)39-18-35(36,37)19-39)28-16-23(9-12-30(28)44-4)26-10-8-25(33(41)42)15-21(26)2;1-18-5-4-6-21(13-18)28-19(2)35(29(38)40-28)15-24-22(9-11-26(33-24)34-16-30(31,32)17-34)23-14-20(8-12-27(36)37)7-10-25(23)39-3/h5-8,13-18,22,32H,9-12,19H2,1-4H3,(H,44,45);5-16,22,32H,17-19H2,1-4H3,(H,41,42);4-7,9-11,13-14,19,28H,8,12,15-17H2,1-3H3,(H,36,37)/t2*22-,32-;19-,28-/m000/s1
• InChIKey: KYYMGRSJULHGJP-WDQIYECNSA-N
• XLogP: 19.97
• TPSA: 298.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.94
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid (CID 159281335) is 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cccc(C)c2)[C@@H]1C.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ccc(CCC(=O)O)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cccc(C)c2)[C@@H]1C.

What is the InChIKey of 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The InChIKey is KYYMGRSJULHGJP-WDQIYECNSA-N. The full InChI is InChI=1S/C36H35F3N4O6.C35H33F2N3O5.C30H31F2N3O5/c1-20-13-25(16-26(14-20)36(37,38)39)32-22(3)43(35(46)49-32)19-30-29(18-40-34(41-30)42-9-11-48-12-10-42)28-17-23(6-8-31(28)47-4)27-7-5-24(33(44)45)15-21(27)2;1-20-6-5-7-24(14-20)32-22(3)40(34(43)45-32)17-29-27(11-13-31(38-29)39-18-35(36,37)19-39)28-16-23(9-12-30(28)44-4)26-10-8-25(33(41)42)15-21(26)2;1-18-5-4-6-21(13-18)28-19(2)35(29(38)40-28)15-24-22(9-11-26(33-24)34-16-30(31,32)17-34)23-14-20(8-12-27(36)37)7-10-25(23)39-3/h5-8,13-18,22,32H,9-12,19H2,1-4H3,(H,44,45);5-16,22,32H,17-19H2,1-4H3,(H,41,42);4-7,9-11,13-14,19,28H,8,12,15-17H2,1-3H3,(H,36,37)/t2*22-,32-;19-,28-/m000/s1.

What are the key properties of 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid has a molecular weight of 1841.94 g/mol, XLogP of 19.97, 25 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;3-[3-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic 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-morpholin-4-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 159281335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).