4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C36H33F4N3O5 — CID 126691956

IUPAC4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H33F4N3O5/c1-19-12-23(15-24(13-19)36(38,39)40)33-21(3)43(35(46)48-33)18-30-26(8-9-32(41-30)42-10-5-11-42)28-16-27(29(37)17-31(28)47-4)25-7-6-22(34(44)45)14-20(25)2/h6-9,12-17,21,33H,5,10-11,18H2,1-4H3,(H,44,45)/t21-,33-/m0/s1
InChIKeyCXDIEZHUJNNNKV-VTLMBFNKSA-N
MW663.67 g/mol
LogP8.19
Rot. Bonds8

About 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 126691956) has the molecular formula C36H33F4N3O5 and a molecular weight of 663.67 g/mol. Its IUPAC name is 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID126691956
Molecular FormulaC36H33F4N3O5
Molecular Weight663.67 g/mol
Exact Mass663.24
IUPAC Name4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H33F4N3O5/c1-19-12-23(15-24(13-19)36(38,39)40)33-21(3)43(35(46)48-33)18-30-26(8-9-32(41-30)42-10-5-11-42)28-16-27(29(37)17-31(28)47-4)25-7-6-22(34(44)45)14-20(25)2/h6-9,12-17,21,33H,5,10-11,18H2,1-4H3,(H,44,45)/t21-,33-/m0/s1
InChIKeyCXDIEZHUJNNNKV-VTLMBFNKSA-N
XLogP8.19
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.67
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 126691956) is 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)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-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is CXDIEZHUJNNNKV-VTLMBFNKSA-N. The full InChI is InChI=1S/C36H33F4N3O5/c1-19-12-23(15-24(13-19)36(38,39)40)33-21(3)43(35(46)48-33)18-30-26(8-9-32(41-30)42-10-5-11-42)28-16-27(29(37)17-31(28)47-4)25-7-6-22(34(44)45)14-20(25)2/h6-9,12-17,21,33H,5,10-11,18H2,1-4H3,(H,44,45)/t21-,33-/m0/s1.
What are the key properties of 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 663.67 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 126691956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).