methyl 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-methylbenzoate

C32H23F9N2O4S — CID 86630553

IUPACmethyl 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-methylbenzoate
SMILESCOC(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C32H23F9N2O4S/c1-15-8-17(28(44)46-3)4-6-23(15)25-14-48-27(42-25)24-7-5-20(30(33,34)35)11-19(24)13-43-16(2)26(47-29(43)45)18-9-21(31(36,37)38)12-22(10-18)32(39,40)41/h4-12,14,16,26H,13H2,1-3H3/t16-,26-/m0/s1
InChIKeyNULYLSNAYLGJCF-QMTYFTJSSA-N
MW702.60 g/mol
LogP9.71
Rot. Bonds6

About methyl 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-methylbenzoate

methyl 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-methylbenzoate (PubChem CID 86630553) has the molecular formula C32H23F9N2O4S and a molecular weight of 702.60 g/mol. Its IUPAC name is methyl 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-methylbenzoate.

Molecular Properties

Compound Namemethyl 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-methylbenzoate
PubChem CID86630553
Molecular FormulaC32H23F9N2O4S
Molecular Weight702.60 g/mol
Exact Mass702.12
IUPAC Namemethyl 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-methylbenzoate
SMILESCOC(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C32H23F9N2O4S/c1-15-8-17(28(44)46-3)4-6-23(15)25-14-48-27(42-25)24-7-5-20(30(33,34)35)11-19(24)13-43-16(2)26(47-29(43)45)18-9-21(31(36,37)38)12-22(10-18)32(39,40)41/h4-12,14,16,26H,13H2,1-3H3/t16-,26-/m0/s1
InChIKeyNULYLSNAYLGJCF-QMTYFTJSSA-N
XLogP9.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.60
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-methylbenzoate?
The IUPAC name of methyl 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-methylbenzoate (CID 86630553) is methyl 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-methylbenzoate.
What is the SMILES notation for methyl 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-methylbenzoate?
The canonical SMILES for methyl 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-methylbenzoate is COC(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)n2)c(C)c1.
What is the InChIKey of methyl 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-methylbenzoate?
The InChIKey is NULYLSNAYLGJCF-QMTYFTJSSA-N. The full InChI is InChI=1S/C32H23F9N2O4S/c1-15-8-17(28(44)46-3)4-6-23(15)25-14-48-27(42-25)24-7-5-20(30(33,34)35)11-19(24)13-43-16(2)26(47-29(43)45)18-9-21(31(36,37)38)12-22(10-18)32(39,40)41/h4-12,14,16,26H,13H2,1-3H3/t16-,26-/m0/s1.
What are the key properties of methyl 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-methylbenzoate?
methyl 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-methylbenzoate has a molecular weight of 702.60 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-methylbenzoate is sourced from PubChem (CID 86630553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).