N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid

C26H30F4N2O5 — CID 69445058

IUPACN-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)c4cccc(F)c4)CC2CN(C)C3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN2O3.C2HF3O2/c1-27-14-18-12-20(26-23(28)16-5-4-6-19(25)11-16)9-10-24(18,15-27)17-7-8-21(29-2)22(13-17)30-3;3-2(4,5)1(6)7/h4-8,11,13,18,20H,9-10,12,14-15H2,1-3H3,(H,26,28);(H,6,7)
InChIKeyHBJBAJXNCWNEPP-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.26
Rot. Bonds5

About N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 69445058) has the molecular formula C26H30F4N2O5 and a molecular weight of 526.53 g/mol. Its IUPAC name is N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID69445058
Molecular FormulaC26H30F4N2O5
Molecular Weight526.53 g/mol
Exact Mass526.21
IUPAC NameN-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)c4cccc(F)c4)CC2CN(C)C3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN2O3.C2HF3O2/c1-27-14-18-12-20(26-23(28)16-5-4-6-19(25)11-16)9-10-24(18,15-27)17-7-8-21(29-2)22(13-17)30-3;3-2(4,5)1(6)7/h4-8,11,13,18,20H,9-10,12,14-15H2,1-3H3,(H,26,28);(H,6,7)
InChIKeyHBJBAJXNCWNEPP-UHFFFAOYSA-N
XLogP4.26
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid
CID 11960297
N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3,4-dimethoxybenzamide
CID 69443773
N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 11960622
N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide
CID 90790748
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 69440689
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-2,5-difluorobenzamide
CID 11960408
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]pyridine-4-carboxamide
CID 143317126
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11959921
N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide
CID 143317113
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3,5-difluorophenyl)urea
CID 69440812
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11960198
1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea
CID 91187090

Frequently Asked Questions

What is the IUPAC name of N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 69445058) is N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)c4cccc(F)c4)CC2CN(C)C3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBJBAJXNCWNEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3.C2HF3O2/c1-27-14-18-12-20(26-23(28)16-5-4-6-19(25)11-16)9-10-24(18,15-27)17-7-8-21(29-2)22(13-17)30-3;3-2(4,5)1(6)7/h4-8,11,13,18,20H,9-10,12,14-15H2,1-3H3,(H,26,28);(H,6,7).
What are the key properties of N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69445058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).