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

C18H14F3NO3 — CID 829963

IUPAC(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
SMILESC[C@]1(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)/t17-/m1/s1
InChIKeyUURLZZBQWRNSOD-QGZVFWFLSA-N
MW349.31 g/mol
LogP3.82
Rot. Bonds2

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

(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide (PubChem CID 829963) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
PubChem CID829963
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
SMILESC[C@]1(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)/t17-/m1/s1
InChIKeyUURLZZBQWRNSOD-QGZVFWFLSA-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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Related Compounds

3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 4976245
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 55881893
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4908313
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 6558835
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide (CID 829963) is (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide is C[C@]1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
The InChIKey is UURLZZBQWRNSOD-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide?
(3R)-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 (3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 829963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).