5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid

C23H19F4NO3 — CID 44585540

IUPAC5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2C2CCCCC2)on1
InChIInChI=1S/C23H19F4NO3/c24-15-7-9-16(19(11-15)23(25,26)27)14-6-8-17(21-12-20(22(29)30)28-31-21)18(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30)
InChIKeyMQWTUMOMCRLYNV-UHFFFAOYSA-N
MW433.40 g/mol
LogP6.91
Rot. Bonds4

About 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid

5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 44585540) has the molecular formula C23H19F4NO3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID44585540
Molecular FormulaC23H19F4NO3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2C2CCCCC2)on1
InChIInChI=1S/C23H19F4NO3/c24-15-7-9-16(19(11-15)23(25,26)27)14-6-8-17(21-12-20(22(29)30)28-31-21)18(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30)
InChIKeyMQWTUMOMCRLYNV-UHFFFAOYSA-N
XLogP6.91
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid (CID 44585540) is 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2C2CCCCC2)on1.
What is the InChIKey of 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is MQWTUMOMCRLYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO3/c24-15-7-9-16(19(11-15)23(25,26)27)14-6-8-17(21-12-20(22(29)30)28-31-21)18(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30).
What are the key properties of 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid?
5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 433.40 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclohexyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 44585540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).