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

C28H24F3NO — CID 24868013

IUPAC2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2C(c3ccccc3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIInChI=1S/C28H24F3NO/c29-28(30,31)22-16-14-21(15-17-22)26-24-13-7-12-23(20-10-5-2-6-11-20)25(24)27(33)32(26)18-19-8-3-1-4-9-19/h1-11,13-17,23-26H,12,18H2
InChIKeyWYYXBFAZCDHMPY-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.76
Rot. Bonds4

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

2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24868013) has the molecular formula C28H24F3NO and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID24868013
Molecular FormulaC28H24F3NO
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Name2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2C(c3ccccc3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIInChI=1S/C28H24F3NO/c29-28(30,31)22-16-14-21(15-17-22)26-24-13-7-12-23(20-10-5-2-6-11-20)25(24)27(33)32(26)18-19-8-3-1-4-9-19/h1-11,13-17,23-26H,12,18H2
InChIKeyWYYXBFAZCDHMPY-UHFFFAOYSA-N
XLogP6.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24868013) is 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is O=C1C2C(c3ccccc3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is WYYXBFAZCDHMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO/c29-28(30,31)22-16-14-21(15-17-22)26-24-13-7-12-23(20-10-5-2-6-11-20)25(24)27(33)32(26)18-19-8-3-1-4-9-19/h1-11,13-17,23-26H,12,18H2.
What are the key properties of 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 447.50 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 24868013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).