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]propanoic acid

C31H33F6NO5 — CID 70674983

IUPAC3-[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]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C31H33F6NO5/c1-17-27(19-12-21(30(32,33)34)14-22(13-19)31(35,36)37)43-28(41)38(17)16-20-15-29(2,3)10-9-23(20)24-11-18(6-8-26(39)40)5-7-25(24)42-4/h5,7,11-14,17,27H,6,8-10,15-16H2,1-4H3,(H,39,40)/t17-,27-/m0/s1
InChIKeyVWLUCQLGLICSGK-SOKVYYICSA-N
MW613.60 g/mol
LogP8.30
Rot. Bonds8

About 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]propanoic acid

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]propanoic acid (PubChem CID 70674983) has the molecular formula C31H33F6NO5 and a molecular weight of 613.60 g/mol. Its IUPAC name is 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]propanoic acid.

Molecular Properties

Compound Name3-[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]propanoic acid
PubChem CID70674983
Molecular FormulaC31H33F6NO5
Molecular Weight613.60 g/mol
Exact Mass613.23
IUPAC Name3-[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]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C31H33F6NO5/c1-17-27(19-12-21(30(32,33)34)14-22(13-19)31(35,36)37)43-28(41)38(17)16-20-15-29(2,3)10-9-23(20)24-11-18(6-8-26(39)40)5-7-25(24)42-4/h5,7,11-14,17,27H,6,8-10,15-16H2,1-4H3,(H,39,40)/t17-,27-/m0/s1
InChIKeyVWLUCQLGLICSGK-SOKVYYICSA-N
XLogP8.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]propanoic acid?
The IUPAC name of 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]propanoic acid (CID 70674983) is 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]propanoic acid.
What is the SMILES notation for 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]propanoic acid?
The canonical SMILES for 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]propanoic acid is COc1ccc(CCC(=O)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of 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]propanoic acid?
The InChIKey is VWLUCQLGLICSGK-SOKVYYICSA-N. The full InChI is InChI=1S/C31H33F6NO5/c1-17-27(19-12-21(30(32,33)34)14-22(13-19)31(35,36)37)43-28(41)38(17)16-20-15-29(2,3)10-9-23(20)24-11-18(6-8-26(39)40)5-7-25(24)42-4/h5,7,11-14,17,27H,6,8-10,15-16H2,1-4H3,(H,39,40)/t17-,27-/m0/s1.
What are the key properties of 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]propanoic acid?
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]propanoic acid has a molecular weight of 613.60 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanoic acid is sourced from PubChem (CID 70674983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).