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

C35H30BrF6N3O5S — CID 56970691

IUPACmethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C35H30BrF6N3O5S/c1-17-25(16-51-30(17)32(46)49-4)19-6-7-28(48-3)24(12-19)23-14-26(36)31(44-8-5-9-44)43-27(23)15-45-18(2)29(50-33(45)47)20-10-21(34(37,38)39)13-22(11-20)35(40,41)42/h6-7,10-14,16,18,29H,5,8-9,15H2,1-4H3/t18-,29-/m0/s1
InChIKeyYGKVRDOXODVVNV-YRVHBCJASA-N
MW798.60 g/mol
LogP9.67
Rot. Bonds8

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

methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate (PubChem CID 56970691) has the molecular formula C35H30BrF6N3O5S and a molecular weight of 798.60 g/mol. Its IUPAC name is methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate
PubChem CID56970691
Molecular FormulaC35H30BrF6N3O5S
Molecular Weight798.60 g/mol
Exact Mass797.10
IUPAC Namemethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C35H30BrF6N3O5S/c1-17-25(16-51-30(17)32(46)49-4)19-6-7-28(48-3)24(12-19)23-14-26(36)31(44-8-5-9-44)43-27(23)15-45-18(2)29(50-33(45)47)20-10-21(34(37,38)39)13-22(11-20)35(40,41)42/h6-7,10-14,16,18,29H,5,8-9,15H2,1-4H3/t18-,29-/m0/s1
InChIKeyYGKVRDOXODVVNV-YRVHBCJASA-N
XLogP9.67
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.60
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-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)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate (CID 56970691) is methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C.
What is the InChIKey of methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
The InChIKey is YGKVRDOXODVVNV-YRVHBCJASA-N. The full InChI is InChI=1S/C35H30BrF6N3O5S/c1-17-25(16-51-30(17)32(46)49-4)19-6-7-28(48-3)24(12-19)23-14-26(36)31(44-8-5-9-44)43-27(23)15-45-18(2)29(50-33(45)47)20-10-21(34(37,38)39)13-22(11-20)35(40,41)42/h6-7,10-14,16,18,29H,5,8-9,15H2,1-4H3/t18-,29-/m0/s1.
What are the key properties of methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate?
methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate has a molecular weight of 798.60 g/mol, XLogP of 9.67, 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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-bromo-3-pyridinyl]-4-methoxyphenyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 56970691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).