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

C34H27F6NO5 — CID 25009505

IUPACmethyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(F)c(F)c(F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C34H27F6NO5/c1-17-11-20(32(42)45-4)5-8-24(17)19-6-10-29(44-3)26(13-19)25-9-7-23(34(38,39)40)12-22(25)16-41-18(2)31(46-33(41)43)21-14-27(35)30(37)28(36)15-21/h5-15,18,31H,16H2,1-4H3/t18-,31-/m0/s1
InChIKeyOUGFNCJAQNZBPI-DRKIFQHWSA-N
MW643.58 g/mol
LogP8.64
Rot. Bonds7

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

methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate (PubChem CID 25009505) has the molecular formula C34H27F6NO5 and a molecular weight of 643.58 g/mol. Its IUPAC name is methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
PubChem CID25009505
Molecular FormulaC34H27F6NO5
Molecular Weight643.58 g/mol
Exact Mass643.18
IUPAC Namemethyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(F)c(F)c(F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C34H27F6NO5/c1-17-11-20(32(42)45-4)5-8-24(17)19-6-10-29(44-3)26(13-19)25-9-7-23(34(38,39)40)12-22(25)16-41-18(2)31(46-33(41)43)21-14-27(35)30(37)28(36)15-21/h5-15,18,31H,16H2,1-4H3/t18-,31-/m0/s1
InChIKeyOUGFNCJAQNZBPI-DRKIFQHWSA-N
XLogP8.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate (CID 25009505) is methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(F)c(F)c(F)c4)[C@@H]3C)c2)c(C)c1.
What is the InChIKey of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The InChIKey is OUGFNCJAQNZBPI-DRKIFQHWSA-N. The full InChI is InChI=1S/C34H27F6NO5/c1-17-11-20(32(42)45-4)5-8-24(17)19-6-10-29(44-3)26(13-19)25-9-7-23(34(38,39)40)12-22(25)16-41-18(2)31(46-33(41)43)21-14-27(35)30(37)28(36)15-21/h5-15,18,31H,16H2,1-4H3/t18-,31-/m0/s1.
What are the key properties of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate has a molecular weight of 643.58 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate is sourced from PubChem (CID 25009505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).