3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H16F4N2O3 — CID 3850371

IUPAC3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F4N2O3/c25-18-12-5-4-11-17(18)20-19-21(33-30(20)15-8-2-1-3-9-15)23(32)29(22(19)31)16-10-6-7-14(13-16)24(26,27)28/h1-13,19-21H
InChIKeyYZYFGUQOTPCHLL-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.90
Rot. Bonds3

About 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3850371) has the molecular formula C24H16F4N2O3 and a molecular weight of 456.40 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3850371
Molecular FormulaC24H16F4N2O3
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F4N2O3/c25-18-12-5-4-11-17(18)20-19-21(33-30(20)15-8-2-1-3-9-15)23(32)29(22(19)31)16-10-6-7-14(13-16)24(26,27)28/h1-13,19-21H
InChIKeyYZYFGUQOTPCHLL-UHFFFAOYSA-N
XLogP4.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3850371) is 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YZYFGUQOTPCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N2O3/c25-18-12-5-4-11-17(18)20-19-21(33-30(20)15-8-2-1-3-9-15)23(32)29(22(19)31)16-10-6-7-14(13-16)24(26,27)28/h1-13,19-21H.
What are the key properties of 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 456.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3850371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).