methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate

C103H97BrF9N9O15S3 — CID 159513191

About methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate

methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate (PubChem CID 159513191) has the molecular formula C103H97BrF9N9O15S3 and a molecular weight of 2048.04 g/mol. Its IUPAC name is methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate
• PubChem CID: 159513191
• Molecular Formula: C103H97BrF9N9O15S3
• Molecular Weight: 2048.04 g/mol
• Exact Mass: 2045.53
• IUPAC Name: methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1cc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)cs1.COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)s1.COC(=O)c1scc(-c2ccc(OC)c(-c3cc(Br)c(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
• InChI: InChI=1S/C35H33BrF3N3O5S.2C34H32F3N3O5S/c1-18-11-22(13-23(12-18)35(37,38)39)30-20(3)42(34(44)47-30)16-28-24(15-27(36)32(40-28)41-9-6-10-41)25-14-21(7-8-29(25)45-4)26-17-48-31(19(26)2)33(43)46-5;1-19-14-22(16-23(15-19)34(35,36)37)31-20(2)40(33(42)45-31)18-26-24(7-11-30(38-26)39-12-5-13-39)25-17-21(6-8-27(25)43-3)28-9-10-29(46-28)32(41)44-4;1-19-12-22(14-24(13-19)34(35,36)37)31-20(2)40(33(42)45-31)17-27-25(7-9-30(38-27)39-10-5-11-39)26-15-21(6-8-28(26)43-3)23-16-29(46-18-23)32(41)44-4/h7-8,11-15,17,20,30H,6,9-10,16H2,1-5H3;6-11,14-17,20,31H,5,12-13,18H2,1-4H3;6-9,12-16,18,20,31H,5,10-11,17H2,1-4H3/t20-,30-;2*20-,31-/m000/s1
• InChIKey: MAVZZNIUHSXQEZ-ZCFCWWLWSA-N
• XLogP: 24.75
• TPSA: 243.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.04
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate?

The IUPAC name of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate (CID 159513191) is methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)cs1.COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)s1.COC(=O)c1scc(-c2ccc(OC)c(-c3cc(Br)c(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C.

What is the InChIKey of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate?

The InChIKey is MAVZZNIUHSXQEZ-ZCFCWWLWSA-N. The full InChI is InChI=1S/C35H33BrF3N3O5S.2C34H32F3N3O5S/c1-18-11-22(13-23(12-18)35(37,38)39)30-20(3)42(34(44)47-30)16-28-24(15-27(36)32(40-28)41-9-6-10-41)25-14-21(7-8-29(25)45-4)26-17-48-31(19(26)2)33(43)46-5;1-19-14-22(16-23(15-19)34(35,36)37)31-20(2)40(33(42)45-31)18-26-24(7-11-30(38-26)39-12-5-13-39)25-17-21(6-8-27(25)43-3)28-9-10-29(46-28)32(41)44-4;1-19-12-22(14-24(13-19)34(35,36)37)31-20(2)40(33(42)45-31)17-27-25(7-9-30(38-27)39-10-5-11-39)26-15-21(6-8-28(26)43-3)23-16-29(46-18-23)32(41)44-4/h7-8,11-15,17,20,30H,6,9-10,16H2,1-5H3;6-11,14-17,20,31H,5,12-13,18H2,1-4H3;6-9,12-16,18,20,31H,5,10-11,17H2,1-4H3/t20-,30-;2*20-,31-/m000/s1.

What are the key properties of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate?

methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate has a molecular weight of 2048.04 g/mol, XLogP of 24.75, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate;methyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]thiophene-2-carboxylate is sourced from PubChem (CID 159513191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).