(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C24H24F3NO — CID 16746426

IUPAC(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO/c1-2-17-9-6-10-20-21(17)23(29)28(15-16-7-4-3-5-8-16)22(20)18-11-13-19(14-12-18)24(25,26)27/h3-8,10-14,17,20-22H,2,9,15H2,1H3/t17-,20+,21+,22+/m1/s1
InChIKeyZJEILNFETXCMAH-MNAPGUCWSA-N
MW399.46 g/mol
LogP6.01
Rot. Bonds4

About (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746426) has the molecular formula C24H24F3NO and a molecular weight of 399.46 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746426
Molecular FormulaC24H24F3NO
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO/c1-2-17-9-6-10-20-21(17)23(29)28(15-16-7-4-3-5-8-16)22(20)18-11-13-19(14-12-18)24(25,26)27/h3-8,10-14,17,20-22H,2,9,15H2,1H3/t17-,20+,21+,22+/m1/s1
InChIKeyZJEILNFETXCMAH-MNAPGUCWSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one 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

1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
3-Benzyl-1-cyclohexylpyrrolidin-2-one
CID 11673314
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 9821780
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
CID 10249808
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(2-trifluoromethyl-phenyl)-acetamide
CID 10410240
1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluoromethyl-phenyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573217
N-benzyl-N-isopropyl-3-phenylpropanamide
CID 875288
N-cyclohexyl-N-methyl-4-phenylbenzamide
CID 1226772
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-(4-methylphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060500
Phenylalanine derived inhibitor, 4
CID 23647692
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895808

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746426) is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is ZJEILNFETXCMAH-MNAPGUCWSA-N. The full InChI is InChI=1S/C24H24F3NO/c1-2-17-9-6-10-20-21(17)23(29)28(15-16-7-4-3-5-8-16)22(20)18-11-13-19(14-12-18)24(25,26)27/h3-8,10-14,17,20-22H,2,9,15H2,1H3/t17-,20+,21+,22+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 399.46 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).