4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

C28H27F9N2O4 — CID 123356050

IUPAC4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1N(C)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H27F9N2O4/c1-14-23(16-9-19(27(32,33)34)12-20(10-16)28(35,36)37)43-25(42)39(14)13-17-11-18(26(29,30)31)5-8-22(17)38(2)21-6-3-15(4-7-21)24(40)41/h5,8-12,14-15,21,23H,3-4,6-7,13H2,1-2H3,(H,40,41)
InChIKeyRQHUNXXZSWLSKW-UHFFFAOYSA-N
MW626.52 g/mol
LogP7.90
Rot. Bonds6

About 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 123356050) has the molecular formula C28H27F9N2O4 and a molecular weight of 626.52 g/mol. Its IUPAC name is 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID123356050
Molecular FormulaC28H27F9N2O4
Molecular Weight626.52 g/mol
Exact Mass626.18
IUPAC Name4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1N(C)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H27F9N2O4/c1-14-23(16-9-19(27(32,33)34)12-20(10-16)28(35,36)37)43-25(42)39(14)13-17-11-18(26(29,30)31)5-8-22(17)38(2)21-6-3-15(4-7-21)24(40)41/h5,8-12,14-15,21,23H,3-4,6-7,13H2,1-2H3,(H,40,41)
InChIKeyRQHUNXXZSWLSKW-UHFFFAOYSA-N
XLogP7.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (CID 123356050) is 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1N(C)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is RQHUNXXZSWLSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N2O4/c1-14-23(16-9-19(27(32,33)34)12-20(10-16)28(35,36)37)43-25(42)39(14)13-17-11-18(26(29,30)31)5-8-22(17)38(2)21-6-3-15(4-7-21)24(40)41/h5,8-12,14-15,21,23H,3-4,6-7,13H2,1-2H3,(H,40,41).
What are the key properties of 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 626.52 g/mol, XLogP of 7.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123356050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).