3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide

C16H18F3NO4 — CID 86930562

IUPAC3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCCCOCC(F)(F)F)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H18F3NO4/c1-15(9-11-5-2-3-6-12(11)13(21)24-15)14(22)20-7-4-8-23-10-16(17,18)19/h2-3,5-6H,4,7-10H2,1H3,(H,20,22)
InChIKeyHLXAGRZNFSJLHI-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.24
Rot. Bonds6

About 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide (PubChem CID 86930562) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide
PubChem CID86930562
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCCCOCC(F)(F)F)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H18F3NO4/c1-15(9-11-5-2-3-6-12(11)13(21)24-15)14(22)20-7-4-8-23-10-16(17,18)19/h2-3,5-6H,4,7-10H2,1H3,(H,20,22)
InChIKeyHLXAGRZNFSJLHI-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
CID 95627890
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765545
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
N-[2-(dimethylamino)-2-phenylethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78791573
N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide
CID 55429031
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55396116
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765735
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide (CID 86930562) is 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide is CC1(C(=O)NCCCOCC(F)(F)F)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide?
The InChIKey is HLXAGRZNFSJLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-15(9-11-5-2-3-6-12(11)13(21)24-15)14(22)20-7-4-8-23-10-16(17,18)19/h2-3,5-6H,4,7-10H2,1H3,(H,20,22).
What are the key properties of 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide has a molecular weight of 345.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 86930562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).