methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate

C34H27F9N2O4S — CID 25010233

IUPACmethyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate
SMILESCCc1sc(-c2ccc(C(=O)OC)cc2C)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H27F9N2O4S/c1-5-26-27(44-29(50-26)24-8-6-18(10-16(24)2)30(46)48-4)25-9-7-21(32(35,36)37)13-20(25)15-45-17(3)28(49-31(45)47)19-11-22(33(38,39)40)14-23(12-19)34(41,42)43/h6-14,17,28H,5,15H2,1-4H3/t17-,28-/m0/s1
InChIKeyDEYOGTDBXNDAIL-HPGBDJQBSA-N
MW730.65 g/mol
LogP10.27
Rot. Bonds7

About methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate

methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate (PubChem CID 25010233) has the molecular formula C34H27F9N2O4S and a molecular weight of 730.65 g/mol. Its IUPAC name is methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate
PubChem CID25010233
Molecular FormulaC34H27F9N2O4S
Molecular Weight730.65 g/mol
Exact Mass730.15
IUPAC Namemethyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate
SMILESCCc1sc(-c2ccc(C(=O)OC)cc2C)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H27F9N2O4S/c1-5-26-27(44-29(50-26)24-8-6-18(10-16(24)2)30(46)48-4)25-9-7-21(32(35,36)37)13-20(25)15-45-17(3)28(49-31(45)47)19-11-22(33(38,39)40)14-23(12-19)34(41,42)43/h6-14,17,28H,5,15H2,1-4H3/t17-,28-/m0/s1
InChIKeyDEYOGTDBXNDAIL-HPGBDJQBSA-N
XLogP10.27
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.65
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate with MolForge

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Related Compounds

4-Vinylbenzoic acid 4-[4-[2-(5-methyl-2-phenyl-4-thiazolyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methyl-2-thiazolyl]benzyl ester
CID 101579966
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-isopropenyl-1,3-thiazol-4-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11505288
2-[2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
CID 11512623
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(1-methoxyethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11578081
(4S,5R)-3-[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)benzyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11664349
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-isopropenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11714107
(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 25010056
4-{4-[2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl}-3-methylbenzoic acid
CID 25010234
4-[2-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-3-methylbenzoic acid
CID 57704802
Methyl 4-[4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]benzoate
CID 57878007
4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid
CID 58355885
methyl 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoate
CID 58355982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate (CID 25010233) is methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate is CCc1sc(-c2ccc(C(=O)OC)cc2C)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate?
The InChIKey is DEYOGTDBXNDAIL-HPGBDJQBSA-N. The full InChI is InChI=1S/C34H27F9N2O4S/c1-5-26-27(44-29(50-26)24-8-6-18(10-16(24)2)30(46)48-4)25-9-7-21(32(35,36)37)13-20(25)15-45-17(3)28(49-31(45)47)19-11-22(33(38,39)40)14-23(12-19)34(41,42)43/h6-14,17,28H,5,15H2,1-4H3/t17-,28-/m0/s1.
What are the key properties of methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate?
methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate has a molecular weight of 730.65 g/mol, XLogP of 10.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoate is sourced from PubChem (CID 25010233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).