methyl 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-methylpyrrole-3-carboxylate

C35H32F6N4O5 — CID 56970929

IUPACmethyl 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-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-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)n(C)c1
InChIInChI=1S/C35H32F6N4O5/c1-19-31(21-12-23(34(36,37)38)16-24(13-21)35(39,40)41)50-33(47)45(19)18-27-25(7-9-30(42-27)44-10-5-11-44)26-14-20(6-8-29(26)48-3)28-15-22(17-43(28)2)32(46)49-4/h6-9,12-17,19,31H,5,10-11,18H2,1-4H3/t19-,31-/m0/s1
InChIKeyXXDXUQDKUHBZBZ-RQZFFVEVSA-N
MW702.65 g/mol
LogP7.88
Rot. Bonds8

About methyl 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-methylpyrrole-3-carboxylate

methyl 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-methylpyrrole-3-carboxylate (PubChem CID 56970929) has the molecular formula C35H32F6N4O5 and a molecular weight of 702.65 g/mol. Its IUPAC name is methyl 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-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 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-methylpyrrole-3-carboxylate
PubChem CID56970929
Molecular FormulaC35H32F6N4O5
Molecular Weight702.65 g/mol
Exact Mass702.23
IUPAC Namemethyl 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-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-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)n(C)c1
InChIInChI=1S/C35H32F6N4O5/c1-19-31(21-12-23(34(36,37)38)16-24(13-21)35(39,40)41)50-33(47)45(19)18-27-25(7-9-30(42-27)44-10-5-11-44)26-14-20(6-8-29(26)48-3)28-15-22(17-43(28)2)32(46)49-4/h6-9,12-17,19,31H,5,10-11,18H2,1-4H3/t19-,31-/m0/s1
InChIKeyXXDXUQDKUHBZBZ-RQZFFVEVSA-N
XLogP7.88
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 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-methylpyrrole-3-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 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-methylpyrrole-3-carboxylate (CID 56970929) is methyl 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-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 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-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 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-methylpyrrole-3-carboxylate is COC(=O)c1cc(-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)n(C)c1.
What is the InChIKey of methyl 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-methylpyrrole-3-carboxylate?
The InChIKey is XXDXUQDKUHBZBZ-RQZFFVEVSA-N. The full InChI is InChI=1S/C35H32F6N4O5/c1-19-31(21-12-23(34(36,37)38)16-24(13-21)35(39,40)41)50-33(47)45(19)18-27-25(7-9-30(42-27)44-10-5-11-44)26-14-20(6-8-29(26)48-3)28-15-22(17-43(28)2)32(46)49-4/h6-9,12-17,19,31H,5,10-11,18H2,1-4H3/t19-,31-/m0/s1.
What are the key properties of methyl 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-methylpyrrole-3-carboxylate?
methyl 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-methylpyrrole-3-carboxylate has a molecular weight of 702.65 g/mol, XLogP of 7.88, 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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 56970929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).