1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

C17H12F3NO3 — CID 5111630

IUPAC1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)12-7-3-4-8-13(12)21-15(22)14-9-10-5-1-2-6-11(10)16(23)24-14/h1-8,14H,9H2,(H,21,22)
InChIKeyAWYHNFWDGJGIMG-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.43
Rot. Bonds2

About 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 5111630) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID5111630
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)12-7-3-4-8-13(12)21-15(22)14-9-10-5-1-2-6-11(10)16(23)24-14/h1-8,14H,9H2,(H,21,22)
InChIKeyAWYHNFWDGJGIMG-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 41093830
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
(3R)-N-(1H-indol-4-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94797600
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9117473

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (CID 5111630) is 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is AWYHNFWDGJGIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-17(19,20)12-7-3-4-8-13(12)21-15(22)14-9-10-5-1-2-6-11(10)16(23)24-14/h1-8,14H,9H2,(H,21,22).
What are the key properties of 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 335.28 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 5111630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).