ethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate

C37H36F6N4O5 — CID 56971142

IUPACethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)n1C
InChIInChI=1S/C37H36F6N4O5/c1-6-51-34(48)29-14-20(2)32(45(29)4)22-8-10-30(50-5)27(17-22)26-9-11-31(46-12-7-13-46)44-28(26)19-47-21(3)33(52-35(47)49)23-15-24(36(38,39)40)18-25(16-23)37(41,42)43/h8-11,14-18,21,33H,6-7,12-13,19H2,1-5H3/t21-,33-/m0/s1
InChIKeyDMOPDVQDBJJNKD-VTLMBFNKSA-N
MW730.71 g/mol
LogP8.58
Rot. Bonds9

About ethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate (PubChem CID 56971142) has the molecular formula C37H36F6N4O5 and a molecular weight of 730.71 g/mol. Its IUPAC name is ethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate
PubChem CID56971142
Molecular FormulaC37H36F6N4O5
Molecular Weight730.71 g/mol
Exact Mass730.26
IUPAC Nameethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)n1C
InChIInChI=1S/C37H36F6N4O5/c1-6-51-34(48)29-14-20(2)32(45(29)4)22-8-10-30(50-5)27(17-22)26-9-11-31(46-12-7-13-46)44-28(26)19-47-21(3)33(52-35(47)49)23-15-24(36(38,39)40)18-25(16-23)37(41,42)43/h8-11,14-18,21,33H,6-7,12-13,19H2,1-5H3/t21-,33-/m0/s1
InChIKeyDMOPDVQDBJJNKD-VTLMBFNKSA-N
XLogP8.58
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate (CID 56971142) is ethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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(F)(F)F)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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate?
The InChIKey is DMOPDVQDBJJNKD-VTLMBFNKSA-N. The full InChI is InChI=1S/C37H36F6N4O5/c1-6-51-34(48)29-14-20(2)32(45(29)4)22-8-10-30(50-5)27(17-22)26-9-11-31(46-12-7-13-46)44-28(26)19-47-21(3)33(52-35(47)49)23-15-24(36(38,39)40)18-25(16-23)37(41,42)43/h8-11,14-18,21,33H,6-7,12-13,19H2,1-5H3/t21-,33-/m0/s1.
What are the key properties of ethyl 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate has a molecular weight of 730.71 g/mol, XLogP of 8.58, 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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,4-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 56971142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).