methyl 4-[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]-5-methylthiophene-2-carboxylate

C35H34F3N3O5S — CID 118600359

IUPACmethyl 4-[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]-5-methylthiophene-2-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)c(C)s1
InChIInChI=1S/C35H34F3N3O5S/c1-19-13-23(15-24(14-19)35(36,37)38)32-20(2)41(34(43)46-32)18-28-25(8-10-31(39-28)40-11-6-12-40)27-16-22(7-9-29(27)44-4)26-17-30(33(42)45-5)47-21(26)3/h7-10,13-17,20,32H,6,11-12,18H2,1-5H3/t20-,32-/m0/s1
InChIKeyFTMKMCZRQVROHA-WEZXKFLESA-N
MW665.73 g/mol
LogP8.20
Rot. Bonds8

About methyl 4-[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]-5-methylthiophene-2-carboxylate

methyl 4-[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]-5-methylthiophene-2-carboxylate (PubChem CID 118600359) has the molecular formula C35H34F3N3O5S and a molecular weight of 665.73 g/mol. Its IUPAC name is methyl 4-[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]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[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]-5-methylthiophene-2-carboxylate
PubChem CID118600359
Molecular FormulaC35H34F3N3O5S
Molecular Weight665.73 g/mol
Exact Mass665.22
IUPAC Namemethyl 4-[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]-5-methylthiophene-2-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)c(C)s1
InChIInChI=1S/C35H34F3N3O5S/c1-19-13-23(15-24(14-19)35(36,37)38)32-20(2)41(34(43)46-32)18-28-25(8-10-31(39-28)40-11-6-12-40)27-16-22(7-9-29(27)44-4)26-17-30(33(42)45-5)47-21(26)3/h7-10,13-17,20,32H,6,11-12,18H2,1-5H3/t20-,32-/m0/s1
InChIKeyFTMKMCZRQVROHA-WEZXKFLESA-N
XLogP8.20
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[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]-5-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)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[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]-5-methylthiophene-2-carboxylate (CID 118600359) is methyl 4-[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]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[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]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[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]-5-methylthiophene-2-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)c(C)s1.
What is the InChIKey of methyl 4-[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]-5-methylthiophene-2-carboxylate?
The InChIKey is FTMKMCZRQVROHA-WEZXKFLESA-N. The full InChI is InChI=1S/C35H34F3N3O5S/c1-19-13-23(15-24(14-19)35(36,37)38)32-20(2)41(34(43)46-32)18-28-25(8-10-31(39-28)40-11-6-12-40)27-16-22(7-9-29(27)44-4)26-17-30(33(42)45-5)47-21(26)3/h7-10,13-17,20,32H,6,11-12,18H2,1-5H3/t20-,32-/m0/s1.
What are the key properties of methyl 4-[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]-5-methylthiophene-2-carboxylate?
methyl 4-[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]-5-methylthiophene-2-carboxylate has a molecular weight of 665.73 g/mol, XLogP of 8.20, 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)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 118600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).