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

C23H22F3NO — CID 16746390

IUPAC(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO/c1-15-6-5-9-19-20(15)22(28)27(14-16-7-3-2-4-8-16)21(19)17-10-12-18(13-11-17)23(24,25)26/h2-5,7-13,15,19-21H,6,14H2,1H3/t15-,19+,20+,21+/m1/s1
InChIKeyVPBDWNHJPXRKRA-DVMWJLJYSA-N
MW385.43 g/mol
LogP5.62
Rot. Bonds3

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

(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746390) has the molecular formula C23H22F3NO and a molecular weight of 385.43 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746390
Molecular FormulaC23H22F3NO
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO/c1-15-6-5-9-19-20(15)22(28)27(14-16-7-3-2-4-8-16)21(19)17-10-12-18(13-11-17)23(24,25)26/h2-5,7-13,15,19-21H,6,14H2,1H3/t15-,19+,20+,21+/m1/s1
InChIKeyVPBDWNHJPXRKRA-DVMWJLJYSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 207584
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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
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746390) is (3R,3aS,7R,7aS)-2-benzyl-7-methyl-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-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is C[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-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is VPBDWNHJPXRKRA-DVMWJLJYSA-N. The full InChI is InChI=1S/C23H22F3NO/c1-15-6-5-9-19-20(15)22(28)27(14-16-7-3-2-4-8-16)21(19)17-10-12-18(13-11-17)23(24,25)26/h2-5,7-13,15,19-21H,6,14H2,1H3/t15-,19+,20+,21+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 385.43 g/mol, XLogP of 5.62, 3 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-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).