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

C34H32F3N3O5S — CID 118600358

IUPACmethyl 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
SMILESCOC(=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
InChIInChI=1S/C34H32F3N3O5S/c1-19-14-22(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/h6-11,14-17,20,31H,5,12-13,18H2,1-4H3/t20-,31-/m0/s1
InChIKeyBJZDLQULRWRGEO-GEFUHLBYSA-N
MW651.71 g/mol
LogP7.89
Rot. Bonds8

About 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 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 118600358) has the molecular formula C34H32F3N3O5S and a molecular weight of 651.71 g/mol. Its IUPAC name is 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 Namemethyl 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 CID118600358
Molecular FormulaC34H32F3N3O5S
Molecular Weight651.71 g/mol
Exact Mass651.20
IUPAC Namemethyl 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
SMILESCOC(=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
InChIInChI=1S/C34H32F3N3O5S/c1-19-14-22(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/h6-11,14-17,20,31H,5,12-13,18H2,1-4H3/t20-,31-/m0/s1
InChIKeyBJZDLQULRWRGEO-GEFUHLBYSA-N
XLogP7.89
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 118600358) is 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 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 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)c1ccc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)s1.
What is the InChIKey of 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 BJZDLQULRWRGEO-GEFUHLBYSA-N. The full InChI is InChI=1S/C34H32F3N3O5S/c1-19-14-22(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/h6-11,14-17,20,31H,5,12-13,18H2,1-4H3/t20-,31-/m0/s1.
What are the key properties of 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 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 651.71 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 118600358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).