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

C35H33BrF3N3O5S — CID 118600357

IUPACmethyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(OC)c(-c3cc(Br)c(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C35H33BrF3N3O5S/c1-18-11-22(13-23(12-18)35(37,38)39)30-20(3)42(34(44)47-30)16-28-24(15-27(36)32(40-28)41-9-6-10-41)25-14-21(7-8-29(25)45-4)26-17-48-31(19(26)2)33(43)46-5/h7-8,11-15,17,20,30H,6,9-10,16H2,1-5H3/t20-,30-/m0/s1
InChIKeyLGNWWAOWZHSPSF-WRGVRERRSA-N
MW744.63 g/mol
LogP8.96
Rot. Bonds8

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

methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate (PubChem CID 118600357) has the molecular formula C35H33BrF3N3O5S and a molecular weight of 744.63 g/mol. Its IUPAC name is methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate
PubChem CID118600357
Molecular FormulaC35H33BrF3N3O5S
Molecular Weight744.63 g/mol
Exact Mass743.13
IUPAC Namemethyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(OC)c(-c3cc(Br)c(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C35H33BrF3N3O5S/c1-18-11-22(13-23(12-18)35(37,38)39)30-20(3)42(34(44)47-30)16-28-24(15-27(36)32(40-28)41-9-6-10-41)25-14-21(7-8-29(25)45-4)26-17-48-31(19(26)2)33(43)46-5/h7-8,11-15,17,20,30H,6,9-10,16H2,1-5H3/t20-,30-/m0/s1
InChIKeyLGNWWAOWZHSPSF-WRGVRERRSA-N
XLogP8.96
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.63
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate (CID 118600357) is methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(OC)c(-c3cc(Br)c(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C.
What is the InChIKey of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
The InChIKey is LGNWWAOWZHSPSF-WRGVRERRSA-N. The full InChI is InChI=1S/C35H33BrF3N3O5S/c1-18-11-22(13-23(12-18)35(37,38)39)30-20(3)42(34(44)47-30)16-28-24(15-27(36)32(40-28)41-9-6-10-41)25-14-21(7-8-29(25)45-4)26-17-48-31(19(26)2)33(43)46-5/h7-8,11-15,17,20,30H,6,9-10,16H2,1-5H3/t20-,30-/m0/s1.
What are the key properties of methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate has a molecular weight of 744.63 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[6-(azetidin-1-yl)-5-bromo-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 118600357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).