methyl 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-methylpyrrole-3-carboxylate

C35H35F3N4O5 — CID 118600363

IUPACmethyl 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-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)n(C)c1
InChIInChI=1S/C35H35F3N4O5/c1-20-13-23(15-25(14-20)35(36,37)38)32-21(2)42(34(44)47-32)19-28-26(8-10-31(39-28)41-11-6-12-41)27-16-22(7-9-30(27)45-4)29-17-24(18-40(29)3)33(43)46-5/h7-10,13-18,21,32H,6,11-12,19H2,1-5H3/t21-,32-/m0/s1
InChIKeyCRHULEBPFRCFBA-MNAQKMTRSA-N
MW648.68 g/mol
LogP7.17
Rot. Bonds8

About methyl 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-methylpyrrole-3-carboxylate

methyl 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-methylpyrrole-3-carboxylate (PubChem CID 118600363) has the molecular formula C35H35F3N4O5 and a molecular weight of 648.68 g/mol. Its IUPAC name is methyl 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-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 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-methylpyrrole-3-carboxylate
PubChem CID118600363
Molecular FormulaC35H35F3N4O5
Molecular Weight648.68 g/mol
Exact Mass648.26
IUPAC Namemethyl 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-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)n(C)c1
InChIInChI=1S/C35H35F3N4O5/c1-20-13-23(15-25(14-20)35(36,37)38)32-21(2)42(34(44)47-32)19-28-26(8-10-31(39-28)41-11-6-12-41)27-16-22(7-9-30(27)45-4)29-17-24(18-40(29)3)33(43)46-5/h7-10,13-18,21,32H,6,11-12,19H2,1-5H3/t21-,32-/m0/s1
InChIKeyCRHULEBPFRCFBA-MNAQKMTRSA-N
XLogP7.17
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 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-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)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-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)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylate (CID 118600363) is methyl 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-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 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-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 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-methylpyrrole-3-carboxylate is COC(=O)c1cc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)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)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylate?
The InChIKey is CRHULEBPFRCFBA-MNAQKMTRSA-N. The full InChI is InChI=1S/C35H35F3N4O5/c1-20-13-23(15-25(14-20)35(36,37)38)32-21(2)42(34(44)47-32)19-28-26(8-10-31(39-28)41-11-6-12-41)27-16-22(7-9-30(27)45-4)29-17-24(18-40(29)3)33(43)46-5/h7-10,13-18,21,32H,6,11-12,19H2,1-5H3/t21-,32-/m0/s1.
What are the key properties of methyl 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-methylpyrrole-3-carboxylate?
methyl 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-methylpyrrole-3-carboxylate has a molecular weight of 648.68 g/mol, XLogP of 7.17, 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)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 118600363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).