ethyl 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]-1,4-dimethylpyrrole-2-carboxylate

C37H39F3N4O5 — CID 118600364

IUPACethyl 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]-1,4-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)n1C
InChIInChI=1S/C37H39F3N4O5/c1-7-48-35(45)30-17-22(3)33(42(30)5)24-9-11-31(47-6)28(19-24)27-10-12-32(43-13-8-14-43)41-29(27)20-44-23(4)34(49-36(44)46)25-15-21(2)16-26(18-25)37(38,39)40/h9-12,15-19,23,34H,7-8,13-14,20H2,1-6H3/t23-,34-/m0/s1
InChIKeyYUHCTWBMXCZKJO-HUBRWUETSA-N
MW676.74 g/mol
LogP7.87
Rot. Bonds9

About ethyl 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]-1,4-dimethylpyrrole-2-carboxylate

ethyl 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]-1,4-dimethylpyrrole-2-carboxylate (PubChem CID 118600364) has the molecular formula C37H39F3N4O5 and a molecular weight of 676.74 g/mol. Its IUPAC name is ethyl 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]-1,4-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 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]-1,4-dimethylpyrrole-2-carboxylate
PubChem CID118600364
Molecular FormulaC37H39F3N4O5
Molecular Weight676.74 g/mol
Exact Mass676.29
IUPAC Nameethyl 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]-1,4-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)n1C
InChIInChI=1S/C37H39F3N4O5/c1-7-48-35(45)30-17-22(3)33(42(30)5)24-9-11-31(47-6)28(19-24)27-10-12-32(43-13-8-14-43)41-29(27)20-44-23(4)34(49-36(44)46)25-15-21(2)16-26(18-25)37(38,39)40/h9-12,15-19,23,34H,7-8,13-14,20H2,1-6H3/t23-,34-/m0/s1
InChIKeyYUHCTWBMXCZKJO-HUBRWUETSA-N
XLogP7.87
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 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]-1,4-dimethylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]-1,4-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 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]-1,4-dimethylpyrrole-2-carboxylate (CID 118600364) is ethyl 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]-1,4-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 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]-1,4-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 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]-1,4-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)n1C.
What is the InChIKey of ethyl 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]-1,4-dimethylpyrrole-2-carboxylate?
The InChIKey is YUHCTWBMXCZKJO-HUBRWUETSA-N. The full InChI is InChI=1S/C37H39F3N4O5/c1-7-48-35(45)30-17-22(3)33(42(30)5)24-9-11-31(47-6)28(19-24)27-10-12-32(43-13-8-14-43)41-29(27)20-44-23(4)34(49-36(44)46)25-15-21(2)16-26(18-25)37(38,39)40/h9-12,15-19,23,34H,7-8,13-14,20H2,1-6H3/t23-,34-/m0/s1.
What are the key properties of ethyl 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]-1,4-dimethylpyrrole-2-carboxylate?
ethyl 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]-1,4-dimethylpyrrole-2-carboxylate has a molecular weight of 676.74 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]-1,4-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 118600364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).