1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C24H21F3N2O3 — CID 157089173

IUPAC1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCCc1cccc(C(F)(F)F)c1.O=C1C=CC2NC1C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C15H12N2O3.C9H9F3/c18-10-7-6-9-11-12(13(10)16-9)15(20)17(14(11)19)8-4-2-1-3-5-8;1-2-7-4-3-5-8(6-7)9(10,11)12/h1-7,9,11-13,16H;3-6H,2H2,1H3
InChIKeyAELMGPDVDXVKGJ-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.54
Rot. Bonds2

About 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 157089173) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID157089173
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCCc1cccc(C(F)(F)F)c1.O=C1C=CC2NC1C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C15H12N2O3.C9H9F3/c18-10-7-6-9-11-12(13(10)16-9)15(20)17(14(11)19)8-4-2-1-3-5-8;1-2-7-4-3-5-8(6-7)9(10,11)12/h1-7,9,11-13,16H;3-6H,2H2,1H3
InChIKeyAELMGPDVDXVKGJ-UHFFFAOYSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aR)-2-phenyl-3-propyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27843557
(5R)-3-phenyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 2463018
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208362
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843
(3aS,6aS)-5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185726
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233
(15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1275727
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 157089173) is 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is CCc1cccc(C(F)(F)F)c1.O=C1C=CC2NC1C1C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is AELMGPDVDXVKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3.C9H9F3/c18-10-7-6-9-11-12(13(10)16-9)15(20)17(14(11)19)8-4-2-1-3-5-8;1-2-7-4-3-5-8(6-7)9(10,11)12/h1-7,9,11-13,16H;3-6H,2H2,1H3.
What are the key properties of 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 442.44 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(trifluoromethyl)benzene;4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 157089173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).