amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate

C34H27F9N2O5S — CID 25008991

IUPACamino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate
SMILESCOc1ccc(-c2ccc(S(=O)ON)cc2C)cc1-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/C34H27F9N2O5S/c1-17-10-25(51(47)50-44)6-8-26(17)19-4-9-29(48-3)28(14-19)27-7-5-22(32(35,36)37)13-21(27)16-45-18(2)30(49-31(45)46)20-11-23(33(38,39)40)15-24(12-20)34(41,42)43/h4-15,18,30H,16,44H2,1-3H3/t18-,30-,51?/m0/s1
InChIKeyDCQDLXYEOOCIPN-XFENESECSA-N
MW746.65 g/mol
LogP9.39
Rot. Bonds8

About amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate

amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate (PubChem CID 25008991) has the molecular formula C34H27F9N2O5S and a molecular weight of 746.65 g/mol. Its IUPAC name is amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate.

Molecular Properties

Compound Nameamino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate
PubChem CID25008991
Molecular FormulaC34H27F9N2O5S
Molecular Weight746.65 g/mol
Exact Mass746.15
IUPAC Nameamino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate
SMILESCOc1ccc(-c2ccc(S(=O)ON)cc2C)cc1-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/C34H27F9N2O5S/c1-17-10-25(51(47)50-44)6-8-26(17)19-4-9-29(48-3)28(14-19)27-7-5-22(32(35,36)37)13-21(27)16-45-18(2)30(49-31(45)46)20-11-23(33(38,39)40)15-24(12-20)34(41,42)43/h4-15,18,30H,16,44H2,1-3H3/t18-,30-,51?/m0/s1
InChIKeyDCQDLXYEOOCIPN-XFENESECSA-N
XLogP9.39
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.65
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate?
The IUPAC name of amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate (CID 25008991) is amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate.
What is the SMILES notation for amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate?
The canonical SMILES for amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate is COc1ccc(-c2ccc(S(=O)ON)cc2C)cc1-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 amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate?
The InChIKey is DCQDLXYEOOCIPN-XFENESECSA-N. The full InChI is InChI=1S/C34H27F9N2O5S/c1-17-10-25(51(47)50-44)6-8-26(17)19-4-9-29(48-3)28(14-19)27-7-5-22(32(35,36)37)13-21(27)16-45-18(2)30(49-31(45)46)20-11-23(33(38,39)40)15-24(12-20)34(41,42)43/h4-15,18,30H,16,44H2,1-3H3/t18-,30-,51?/m0/s1.
What are the key properties of amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate?
amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate has a molecular weight of 746.65 g/mol, XLogP of 9.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate is sourced from PubChem (CID 25008991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).