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]-4-methylthiophene-2-carboxylate

C35H31F6N3O5S — CID 56970473

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]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-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)s1
InChIInChI=1S/C35H31F6N3O5S/c1-18-12-28(32(45)48-4)50-31(18)20-6-8-27(47-3)25(15-20)24-7-9-29(43-10-5-11-43)42-26(24)17-44-19(2)30(49-33(44)46)21-13-22(34(36,37)38)16-23(14-21)35(39,40)41/h6-9,12-16,19,30H,5,10-11,17H2,1-4H3/t19-,30-/m0/s1
InChIKeyQKOMRIQFSXELDK-ADSBAMQRSA-N
MW719.70 g/mol
LogP8.91
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]-4-methylthiophene-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]-4-methylthiophene-2-carboxylate (PubChem CID 56970473) has the molecular formula C35H31F6N3O5S and a molecular weight of 719.70 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]-4-methylthiophene-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]-4-methylthiophene-2-carboxylate
PubChem CID56970473
Molecular FormulaC35H31F6N3O5S
Molecular Weight719.70 g/mol
Exact Mass719.19
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]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-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)s1
InChIInChI=1S/C35H31F6N3O5S/c1-18-12-28(32(45)48-4)50-31(18)20-6-8-27(47-3)25(15-20)24-7-9-29(43-10-5-11-43)42-26(24)17-44-19(2)30(49-33(44)46)21-13-22(34(36,37)38)16-23(14-21)35(39,40)41/h6-9,12-16,19,30H,5,10-11,17H2,1-4H3/t19-,30-/m0/s1
InChIKeyQKOMRIQFSXELDK-ADSBAMQRSA-N
XLogP8.91
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.70
LogP ≤ 58.91
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]-4-methylthiophene-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]-4-methylthiophene-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]-4-methylthiophene-2-carboxylate (CID 56970473) 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]-4-methylthiophene-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]-4-methylthiophene-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]-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(-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)s1.
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]-4-methylthiophene-2-carboxylate?
The InChIKey is QKOMRIQFSXELDK-ADSBAMQRSA-N. The full InChI is InChI=1S/C35H31F6N3O5S/c1-18-12-28(32(45)48-4)50-31(18)20-6-8-27(47-3)25(15-20)24-7-9-29(43-10-5-11-43)42-26(24)17-44-19(2)30(49-33(44)46)21-13-22(34(36,37)38)16-23(14-21)35(39,40)41/h6-9,12-16,19,30H,5,10-11,17H2,1-4H3/t19-,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]-4-methylthiophene-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]-4-methylthiophene-2-carboxylate has a molecular weight of 719.70 g/mol, XLogP of 8.91, 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]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 56970473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).