(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C34H29F9N2O5S — CID 25008130

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCOC(O)c1nc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)s1
InChIInChI=1S/C34H29F9N2O5S/c1-5-49-30(46)29-44-27(17(3)51-29)18-6-9-26(48-4)25(13-18)24-8-7-21(32(35,36)37)12-20(24)15-45-16(2)28(50-31(45)47)19-10-22(33(38,39)40)14-23(11-19)34(41,42)43/h6-14,16,28,30,46H,5,15H2,1-4H3/t16-,28-,30?/m0/s1
InChIKeyHQBRRYOPUPSKBQ-AOROEKRBSA-N
MW748.66 g/mol
LogP9.96
Rot. Bonds9

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25008130) has the molecular formula C34H29F9N2O5S and a molecular weight of 748.66 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25008130
Molecular FormulaC34H29F9N2O5S
Molecular Weight748.66 g/mol
Exact Mass748.17
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCOC(O)c1nc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)s1
InChIInChI=1S/C34H29F9N2O5S/c1-5-49-30(46)29-44-27(17(3)51-29)18-6-9-26(48-4)25(13-18)24-8-7-21(32(35,36)37)12-20(24)15-45-16(2)28(50-31(45)47)19-10-22(33(38,39)40)14-23(11-19)34(41,42)43/h6-14,16,28,30,46H,5,15H2,1-4H3/t16-,28-,30?/m0/s1
InChIKeyHQBRRYOPUPSKBQ-AOROEKRBSA-N
XLogP9.96
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.66
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25008130) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCOC(O)c1nc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)s1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is HQBRRYOPUPSKBQ-AOROEKRBSA-N. The full InChI is InChI=1S/C34H29F9N2O5S/c1-5-49-30(46)29-44-27(17(3)51-29)18-6-9-26(48-4)25(13-18)24-8-7-21(32(35,36)37)12-20(24)15-45-16(2)28(50-31(45)47)19-10-22(33(38,39)40)14-23(11-19)34(41,42)43/h6-14,16,28,30,46H,5,15H2,1-4H3/t16-,28-,30?/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 748.66 g/mol, XLogP of 9.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[2-[ethoxy(hydroxy)methyl]-5-methyl-1,3-thiazol-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25008130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).