methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate

C34H26F7NO4 — CID 143502117

IUPACmethyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)ccc2F)cc1
InChIInChI=1S/C34H26F7NO4/c1-18-4-10-27(22-9-11-29(35)28(15-22)20-5-7-21(8-6-20)31(43)45-3)24(12-18)17-42-19(2)30(46-32(42)44)23-13-25(33(36,37)38)16-26(14-23)34(39,40)41/h4-16,19,30H,17H2,1-3H3/t19-,30-/m0/s1
InChIKeyUQPQQWLZBMTUAD-ADSBAMQRSA-N
MW645.57 g/mol
LogP9.37
Rot. Bonds6

About methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate

methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate (PubChem CID 143502117) has the molecular formula C34H26F7NO4 and a molecular weight of 645.57 g/mol. Its IUPAC name is methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate
PubChem CID143502117
Molecular FormulaC34H26F7NO4
Molecular Weight645.57 g/mol
Exact Mass645.18
IUPAC Namemethyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)ccc2F)cc1
InChIInChI=1S/C34H26F7NO4/c1-18-4-10-27(22-9-11-29(35)28(15-22)20-5-7-21(8-6-20)31(43)45-3)24(12-18)17-42-19(2)30(46-32(42)44)23-13-25(33(36,37)38)16-26(14-23)34(39,40)41/h4-16,19,30H,17H2,1-3H3/t19-,30-/m0/s1
InChIKeyUQPQQWLZBMTUAD-ADSBAMQRSA-N
XLogP9.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.57
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate
CID 130179792
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate
CID 143502056
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]benzoate
CID 90317505
methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluorophenyl]-3-methylbenzoate
CID 86704620
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355999
methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 88956420
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(2-fluorophenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164627393
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
(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 90148854
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-hydroxy-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25008128
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoate
CID 87252409
ethyl 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 58356004

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate?
The IUPAC name of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate (CID 143502117) is methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate?
The canonical SMILES for methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccc(C)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)ccc2F)cc1.
What is the InChIKey of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate?
The InChIKey is UQPQQWLZBMTUAD-ADSBAMQRSA-N. The full InChI is InChI=1S/C34H26F7NO4/c1-18-4-10-27(22-9-11-29(35)28(15-22)20-5-7-21(8-6-20)31(43)45-3)24(12-18)17-42-19(2)30(46-32(42)44)23-13-25(33(36,37)38)16-26(14-23)34(39,40)41/h4-16,19,30H,17H2,1-3H3/t19-,30-/m0/s1.
What are the key properties of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate?
methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate has a molecular weight of 645.57 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate is sourced from PubChem (CID 143502117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).