N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide

C27H25F3N2O3 — CID 68844195

IUPACN-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2C(=O)N1CC(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O3/c1-16-8-6-9-17(2)23(16)31-25(33)24-21-12-4-5-13-22(21)26(34)32(24)15-18(3)35-20-11-7-10-19(14-20)27(28,29)30/h4-14,18,24H,15H2,1-3H3,(H,31,33)
InChIKeyPGCSMXFGHNPTMQ-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.93
Rot. Bonds6

About N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide

N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide (PubChem CID 68844195) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide
PubChem CID68844195
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC NameN-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2C(=O)N1CC(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O3/c1-16-8-6-9-17(2)23(16)31-25(33)24-21-12-4-5-13-22(21)26(34)32(24)15-18(3)35-20-11-7-10-19(14-20)27(28,29)30/h4-14,18,24H,15H2,1-3H3,(H,31,33)
InChIKeyPGCSMXFGHNPTMQ-UHFFFAOYSA-N
XLogP5.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide with MolForge

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Related Compounds

2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24803934
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566
N-propan-2-yl-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
CID 62456493
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237
N-[1-(2-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 112778632
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685352
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68774711
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide (CID 68844195) is N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide is Cc1cccc(C)c1NC(=O)C1c2ccccc2C(=O)N1CC(C)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide?
The InChIKey is PGCSMXFGHNPTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-16-8-6-9-17(2)23(16)31-25(33)24-21-12-4-5-13-22(21)26(34)32(24)15-18(3)35-20-11-7-10-19(14-20)27(28,29)30/h4-14,18,24H,15H2,1-3H3,(H,31,33).
What are the key properties of N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide?
N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68844195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).