3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide

C18H14F3NO3 — CID 3158997

IUPAC3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H14F3NO3/c1-17(10-11-5-2-3-8-14(11)15(23)25-17)16(24)22-13-7-4-6-12(9-13)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)
InChIKeyUURLZZBQWRNSOD-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.82
Rot. Bonds2

About 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide (PubChem CID 3158997) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
PubChem CID3158997
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H14F3NO3/c1-17(10-11-5-2-3-8-14(11)15(23)25-17)16(24)22-13-7-4-6-12(9-13)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)
InChIKeyUURLZZBQWRNSOD-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide (CID 3158997) is 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The InChIKey is UURLZZBQWRNSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-17(10-11-5-2-3-8-14(11)15(23)25-17)16(24)22-13-7-4-6-12(9-13)18(19,20)21/h2-9H,10H2,1H3,(H,22,24).
What are the key properties of 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide has a molecular weight of 349.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3158997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).