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]-3-methylthiophene-2-carboxylic acid

C34H32F3N3O5S — CID 118600393

IUPAC4-[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]-3-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2csc(C(=O)O)c2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H32F3N3O5S/c1-18-12-22(14-23(13-18)34(35,36)37)30-20(3)40(33(43)45-30)16-27-24(7-9-29(38-27)39-10-5-11-39)25-15-21(6-8-28(25)44-4)26-17-46-31(19(26)2)32(41)42/h6-9,12-15,17,20,30H,5,10-11,16H2,1-4H3,(H,41,42)/t20-,30-/m0/s1
InChIKeyGLAXPUOSSMKKOJ-WRGVRERRSA-N
MW651.71 g/mol
LogP8.11
Rot. Bonds8

About 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]-3-methylthiophene-2-carboxylic acid

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]-3-methylthiophene-2-carboxylic acid (PubChem CID 118600393) has the molecular formula C34H32F3N3O5S and a molecular weight of 651.71 g/mol. Its IUPAC name is 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]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[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]-3-methylthiophene-2-carboxylic acid
PubChem CID118600393
Molecular FormulaC34H32F3N3O5S
Molecular Weight651.71 g/mol
Exact Mass651.20
IUPAC Name4-[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]-3-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2csc(C(=O)O)c2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H32F3N3O5S/c1-18-12-22(14-23(13-18)34(35,36)37)30-20(3)40(33(43)45-30)16-27-24(7-9-29(38-27)39-10-5-11-39)25-15-21(6-8-28(25)44-4)26-17-46-31(19(26)2)32(41)42/h6-9,12-15,17,20,30H,5,10-11,16H2,1-4H3,(H,41,42)/t20-,30-/m0/s1
InChIKeyGLAXPUOSSMKKOJ-WRGVRERRSA-N
XLogP8.11
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-3-methylthiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 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]-3-methylthiophene-2-carboxylic acid (CID 118600393) is 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]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 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]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 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]-3-methylthiophene-2-carboxylic acid is COc1ccc(-c2csc(C(=O)O)c2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 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]-3-methylthiophene-2-carboxylic acid?
The InChIKey is GLAXPUOSSMKKOJ-WRGVRERRSA-N. The full InChI is InChI=1S/C34H32F3N3O5S/c1-18-12-22(14-23(13-18)34(35,36)37)30-20(3)40(33(43)45-30)16-27-24(7-9-29(38-27)39-10-5-11-39)25-15-21(6-8-28(25)44-4)26-17-46-31(19(26)2)32(41)42/h6-9,12-15,17,20,30H,5,10-11,16H2,1-4H3,(H,41,42)/t20-,30-/m0/s1.
What are the key properties of 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]-3-methylthiophene-2-carboxylic acid?
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]-3-methylthiophene-2-carboxylic acid has a molecular weight of 651.71 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 118600393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).