3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H15F3N2O5 — CID 71046111

IUPAC3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC12CC(=O)C(C)(O1)C(C(=O)O)C2C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O5/c1-16-6-11(24)17(2,28-16)13(15(26)27)12(16)14(25)23-9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,12-13H,6H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyMPQUNAPDCTWWJD-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.35
Rot. Bonds3

About 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 71046111) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID71046111
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC12CC(=O)C(C)(O1)C(C(=O)O)C2C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O5/c1-16-6-11(24)17(2,28-16)13(15(26)27)12(16)14(25)23-9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,12-13H,6H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyMPQUNAPDCTWWJD-UHFFFAOYSA-N
XLogP2.35
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 71046111) is 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC12CC(=O)C(C)(O1)C(C(=O)O)C2C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MPQUNAPDCTWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-16-6-11(24)17(2,28-16)13(15(26)27)12(16)14(25)23-9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,12-13H,6H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 396.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 71046111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).