(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide

C25H30F4N2O3 — CID 143317112

IUPAC(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1ccc([C@@]23CCCC[C@@H]2CN(C)C3)cc1OC.NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H25NO2.C8H5F4NO/c1-18-11-14-6-4-5-9-17(14,12-18)13-7-8-15(19-2)16(10-13)20-3;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h7-8,10,14H,4-6,9,11-12H2,1-3H3;1-3H,(H2,13,14)/t14-,17+;/m1./s1
InChIKeyDJIACISPBTZMJH-CVLQQERVSA-N
MW482.52 g/mol
LogP5.02
Rot. Bonds4

About (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide

(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 143317112) has the molecular formula C25H30F4N2O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID143317112
Molecular FormulaC25H30F4N2O3
Molecular Weight482.52 g/mol
Exact Mass482.22
IUPAC Name(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1ccc([C@@]23CCCC[C@@H]2CN(C)C3)cc1OC.NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H25NO2.C8H5F4NO/c1-18-11-14-6-4-5-9-17(14,12-18)13-7-8-15(19-2)16(10-13)20-3;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h7-8,10,14H,4-6,9,11-12H2,1-3H3;1-3H,(H2,13,14)/t14-,17+;/m1./s1
InChIKeyDJIACISPBTZMJH-CVLQQERVSA-N
XLogP5.02
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide (CID 143317112) is (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide is COc1ccc([C@@]23CCCC[C@@H]2CN(C)C3)cc1OC.NC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is DJIACISPBTZMJH-CVLQQERVSA-N. The full InChI is InChI=1S/C17H25NO2.C8H5F4NO/c1-18-11-14-6-4-5-9-17(14,12-18)13-7-8-15(19-2)16(10-13)20-3;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h7-8,10,14H,4-6,9,11-12H2,1-3H3;1-3H,(H2,13,14)/t14-,17+;/m1./s1.
What are the key properties of (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide?
(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 482.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143317112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).