methyl 3-[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-methoxyphenyl]-3-methylbutanoate

C34H39F6NO5 — CID 70675207

IUPACmethyl 3-[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-methoxyphenyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C34H39F6NO5/c1-19-29(20-12-23(33(35,36)37)14-24(13-20)34(38,39)40)46-30(43)41(19)18-21-16-31(2,3)11-10-25(21)26-15-22(8-9-27(26)44-6)32(4,5)17-28(42)45-7/h8-9,12-15,19,29H,10-11,16-18H2,1-7H3/t19-,29-/m0/s1
InChIKeyAJCATNZYJRRBGZ-SLQAJWMNSA-N
MW655.68 g/mol
LogP9.12
Rot. Bonds8

About methyl 3-[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-methoxyphenyl]-3-methylbutanoate

methyl 3-[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-methoxyphenyl]-3-methylbutanoate (PubChem CID 70675207) has the molecular formula C34H39F6NO5 and a molecular weight of 655.68 g/mol. Its IUPAC name is methyl 3-[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-methoxyphenyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[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-methoxyphenyl]-3-methylbutanoate
PubChem CID70675207
Molecular FormulaC34H39F6NO5
Molecular Weight655.68 g/mol
Exact Mass655.27
IUPAC Namemethyl 3-[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-methoxyphenyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C34H39F6NO5/c1-19-29(20-12-23(33(35,36)37)14-24(13-20)34(38,39)40)46-30(43)41(19)18-21-16-31(2,3)11-10-25(21)26-15-22(8-9-27(26)44-6)32(4,5)17-28(42)45-7/h8-9,12-15,19,29H,10-11,16-18H2,1-7H3/t19-,29-/m0/s1
InChIKeyAJCATNZYJRRBGZ-SLQAJWMNSA-N
XLogP9.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[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-methoxyphenyl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[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-methoxyphenyl]-3-methylbutanoate?
The IUPAC name of methyl 3-[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-methoxyphenyl]-3-methylbutanoate (CID 70675207) is methyl 3-[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-methoxyphenyl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[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-methoxyphenyl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[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-methoxyphenyl]-3-methylbutanoate is COC(=O)CC(C)(C)c1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1.
What is the InChIKey of methyl 3-[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-methoxyphenyl]-3-methylbutanoate?
The InChIKey is AJCATNZYJRRBGZ-SLQAJWMNSA-N. The full InChI is InChI=1S/C34H39F6NO5/c1-19-29(20-12-23(33(35,36)37)14-24(13-20)34(38,39)40)46-30(43)41(19)18-21-16-31(2,3)11-10-25(21)26-15-22(8-9-27(26)44-6)32(4,5)17-28(42)45-7/h8-9,12-15,19,29H,10-11,16-18H2,1-7H3/t19-,29-/m0/s1.
What are the key properties of methyl 3-[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-methoxyphenyl]-3-methylbutanoate?
methyl 3-[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-methoxyphenyl]-3-methylbutanoate has a molecular weight of 655.68 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[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-methoxyphenyl]-3-methylbutanoate is sourced from PubChem (CID 70675207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).