3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C20H14ClF3N4O3 — CID 58406384

IUPAC3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESO=C(c1conc1C(F)(F)F)N1CCN2C(=O)c3cccn3CC12c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N4O3/c21-13-5-3-12(4-6-13)19-11-26-7-1-2-15(26)18(30)28(19)9-8-27(19)17(29)14-10-31-25-16(14)20(22,23)24/h1-7,10H,8-9,11H2
InChIKeyZLUGGCPUDVYLSB-UHFFFAOYSA-N
MW450.80 g/mol
LogP3.61
Rot. Bonds2

About 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 58406384) has the molecular formula C20H14ClF3N4O3 and a molecular weight of 450.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID58406384
Molecular FormulaC20H14ClF3N4O3
Molecular Weight450.80 g/mol
Exact Mass450.07
IUPAC Name3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESO=C(c1conc1C(F)(F)F)N1CCN2C(=O)c3cccn3CC12c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N4O3/c21-13-5-3-12(4-6-13)19-11-26-7-1-2-15(26)18(30)28(19)9-8-27(19)17(29)14-10-31-25-16(14)20(22,23)24/h1-7,10H,8-9,11H2
InChIKeyZLUGGCPUDVYLSB-UHFFFAOYSA-N
XLogP3.61
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 58406384) is 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is O=C(c1conc1C(F)(F)F)N1CCN2C(=O)c3cccn3CC12c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is ZLUGGCPUDVYLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O3/c21-13-5-3-12(4-6-13)19-11-26-7-1-2-15(26)18(30)28(19)9-8-27(19)17(29)14-10-31-25-16(14)20(22,23)24/h1-7,10H,8-9,11H2.
What are the key properties of 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 450.80 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 58406384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).