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

C20H18F3NO3 — CID 56777821

IUPACN,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H18F3NO3/c1-19(11-14-5-3-4-6-16(14)17(25)27-19)18(26)24(2)12-13-7-9-15(10-8-13)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyJMELSCGVKZUBBG-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.84
Rot. Bonds3

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

N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide (PubChem CID 56777821) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide
PubChem CID56777821
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC NameN,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H18F3NO3/c1-19(11-14-5-3-4-6-16(14)17(25)27-19)18(26)24(2)12-13-7-9-15(10-8-13)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyJMELSCGVKZUBBG-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide?
The IUPAC name of N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide (CID 56777821) is N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide?
The InChIKey is JMELSCGVKZUBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-19(11-14-5-3-4-6-16(14)17(25)27-19)18(26)24(2)12-13-7-9-15(10-8-13)20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide?
N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 56777821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).