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]-3,4-dimethylthiophene-2-carboxylate

C36H33F6N3O5S — CID 56970927

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]-3,4-dimethylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-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)c(C)c1C
InChIInChI=1S/C36H33F6N3O5S/c1-18-19(2)32(33(46)49-5)51-31(18)21-7-9-28(48-4)26(15-21)25-8-10-29(44-11-6-12-44)43-27(25)17-45-20(3)30(50-34(45)47)22-13-23(35(37,38)39)16-24(14-22)36(40,41)42/h7-10,13-16,20,30H,6,11-12,17H2,1-5H3/t20-,30-/m0/s1
InChIKeyDDJXLZWEDNFIKC-WRGVRERRSA-N
MW733.73 g/mol
LogP9.22
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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-carboxylate (PubChem CID 56970927) has the molecular formula C36H33F6N3O5S and a molecular weight of 733.73 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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-carboxylate
PubChem CID56970927
Molecular FormulaC36H33F6N3O5S
Molecular Weight733.73 g/mol
Exact Mass733.20
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]-3,4-dimethylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-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)c(C)c1C
InChIInChI=1S/C36H33F6N3O5S/c1-18-19(2)32(33(46)49-5)51-31(18)21-7-9-28(48-4)26(15-21)25-8-10-29(44-11-6-12-44)43-27(25)17-45-20(3)30(50-34(45)47)22-13-23(35(37,38)39)16-24(14-22)36(40,41)42/h7-10,13-16,20,30H,6,11-12,17H2,1-5H3/t20-,30-/m0/s1
InChIKeyDDJXLZWEDNFIKC-WRGVRERRSA-N
XLogP9.22
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.73
LogP ≤ 59.22
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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-carboxylate (CID 56970927) 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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-carboxylate is COC(=O)c1sc(-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)c(C)c1C.
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]-3,4-dimethylthiophene-2-carboxylate?
The InChIKey is DDJXLZWEDNFIKC-WRGVRERRSA-N. The full InChI is InChI=1S/C36H33F6N3O5S/c1-18-19(2)32(33(46)49-5)51-31(18)21-7-9-28(48-4)26(15-21)25-8-10-29(44-11-6-12-44)43-27(25)17-45-20(3)30(50-34(45)47)22-13-23(35(37,38)39)16-24(14-22)36(40,41)42/h7-10,13-16,20,30H,6,11-12,17H2,1-5H3/t20-,30-/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]-3,4-dimethylthiophene-2-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]-3,4-dimethylthiophene-2-carboxylate has a molecular weight of 733.73 g/mol, XLogP of 9.22, 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]-3,4-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 56970927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).