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

C19H16F3NO3 — CID 4906516

IUPAC6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc2c(c1)CC(C(=O)Nc1cccc(C(F)(F)F)c1)OC2=O
InChIInChI=1S/C19H16F3NO3/c1-2-11-6-7-15-12(8-11)9-16(26-18(15)25)17(24)23-14-5-3-4-13(10-14)19(20,21)22/h3-8,10,16H,2,9H2,1H3,(H,23,24)
InChIKeyQPQVHLLIEUVPIE-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.99
Rot. Bonds3

About 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4906516) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID4906516
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc2c(c1)CC(C(=O)Nc1cccc(C(F)(F)F)c1)OC2=O
InChIInChI=1S/C19H16F3NO3/c1-2-11-6-7-15-12(8-11)9-16(26-18(15)25)17(24)23-14-5-3-4-13(10-14)19(20,21)22/h3-8,10,16H,2,9H2,1H3,(H,23,24)
InChIKeyQPQVHLLIEUVPIE-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4905050
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911897
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
6-fluoro-N-(4-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906421
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11901583

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (CID 4906516) is 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is CCc1ccc2c(c1)CC(C(=O)Nc1cccc(C(F)(F)F)c1)OC2=O.
What is the InChIKey of 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is QPQVHLLIEUVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-2-11-6-7-15-12(8-11)9-16(26-18(15)25)17(24)23-14-5-3-4-13(10-14)19(20,21)22/h3-8,10,16H,2,9H2,1H3,(H,23,24).
What are the key properties of 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 363.34 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4906516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).