ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate

C36H39F11N2O6 — CID 89347508

IUPACethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N(C)c2ccc(OC(F)(CF)C(F)(CF)CF)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1
InChIInChI=1S/C36H39F11N2O6/c1-4-53-29(50)11-21-5-7-22(8-6-21)31(51)48(3)28-10-9-27(55-34(41,19-39)33(40,17-37)18-38)14-24(28)16-49-20(2)30(54-32(49)52)23-12-25(35(42,43)44)15-26(13-23)36(45,46)47/h9-10,12-15,20-22,30H,4-8,11,16-19H2,1-3H3/t20-,21?,22?,30-,34?/m0/s1
InChIKeyDXOSUBNTGRYMSG-DGHJJUPTSA-N
MW804.69 g/mol
LogP9.19
Rot. Bonds14

About ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate

ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate (PubChem CID 89347508) has the molecular formula C36H39F11N2O6 and a molecular weight of 804.69 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate
PubChem CID89347508
Molecular FormulaC36H39F11N2O6
Molecular Weight804.69 g/mol
Exact Mass804.26
IUPAC Nameethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N(C)c2ccc(OC(F)(CF)C(F)(CF)CF)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1
InChIInChI=1S/C36H39F11N2O6/c1-4-53-29(50)11-21-5-7-22(8-6-21)31(51)48(3)28-10-9-27(55-34(41,19-39)33(40,17-37)18-38)14-24(28)16-49-20(2)30(54-32(49)52)23-12-25(35(42,43)44)15-26(13-23)36(45,46)47/h9-10,12-15,20-22,30H,4-8,11,16-19H2,1-3H3/t20-,21?,22?,30-,34?/m0/s1
InChIKeyDXOSUBNTGRYMSG-DGHJJUPTSA-N
XLogP9.19
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.69
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate (CID 89347508) is ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N(C)c2ccc(OC(F)(CF)C(F)(CF)CF)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1.
What is the InChIKey of ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate?
The InChIKey is DXOSUBNTGRYMSG-DGHJJUPTSA-N. The full InChI is InChI=1S/C36H39F11N2O6/c1-4-53-29(50)11-21-5-7-22(8-6-21)31(51)48(3)28-10-9-27(55-34(41,19-39)33(40,17-37)18-38)14-24(28)16-49-20(2)30(54-32(49)52)23-12-25(35(42,43)44)15-26(13-23)36(45,46)47/h9-10,12-15,20-22,30H,4-8,11,16-19H2,1-3H3/t20-,21?,22?,30-,34?/m0/s1.
What are the key properties of ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate?
ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate has a molecular weight of 804.69 g/mol, XLogP of 9.19, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate is sourced from PubChem (CID 89347508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).