3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide

C19H16F3NO3 — CID 4976245

IUPAC3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)OC2=O
InChIInChI=1S/C19H16F3NO3/c1-11-6-7-15-12(8-11)10-18(2,26-16(15)24)17(25)23-14-5-3-4-13(9-14)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyZJMOUARESMESRG-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.12
Rot. Bonds2

About 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide

3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide (PubChem CID 4976245) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
PubChem CID4976245
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)OC2=O
InChIInChI=1S/C19H16F3NO3/c1-11-6-7-15-12(8-11)10-18(2,26-16(15)24)17(25)23-14-5-3-4-13(9-14)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyZJMOUARESMESRG-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710918
6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4908313
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 6558835
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108983378
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
1-N'-(3-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108980789

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The IUPAC name of 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide (CID 4976245) is 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide is Cc1ccc2c(c1)CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)OC2=O.
What is the InChIKey of 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The InChIKey is ZJMOUARESMESRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-11-6-7-15-12(8-11)10-18(2,26-16(15)24)17(25)23-14-5-3-4-13(9-14)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide has a molecular weight of 363.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4976245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).