N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H15F4NO3 — CID 55765545

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2C(F)(F)F)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H15F4NO3/c1-18(9-11-4-2-3-5-14(11)16(25)27-18)17(26)24-10-12-6-7-13(20)8-15(12)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,26)
InChIKeyPJGRKDQPBAQCML-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.63
Rot. Bonds3

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55765545) has the molecular formula C19H15F4NO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55765545
Molecular FormulaC19H15F4NO3
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2C(F)(F)F)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H15F4NO3/c1-18(9-11-4-2-3-5-14(11)16(25)27-18)17(26)24-10-12-6-7-13(20)8-15(12)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,26)
InChIKeyPJGRKDQPBAQCML-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55747636
3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide
CID 86930562
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
CID 95627890
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765735
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43021168
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
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55765545) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)NCc2ccc(F)cc2C(F)(F)F)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is PJGRKDQPBAQCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO3/c1-18(9-11-4-2-3-5-14(11)16(25)27-18)17(26)24-10-12-6-7-13(20)8-15(12)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,26).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 381.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55765545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).