3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H15F6N3O2 — CID 143554690

IUPAC3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COc1ccc(-c2nc(-c3ccc4c(c3)N=CCCC4)no2)cc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2/c22-20(23,24)11-31-17-7-6-14(9-15(17)21(25,26)27)19-29-18(30-32-19)13-5-4-12-3-1-2-8-28-16(12)10-13/h4-10H,1-3,11H2
InChIKeyGLCAHHPTPRGHCZ-UHFFFAOYSA-N
MW455.36 g/mol
LogP6.40
Rot. Bonds4

About 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 143554690) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID143554690
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COc1ccc(-c2nc(-c3ccc4c(c3)N=CCCC4)no2)cc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2/c22-20(23,24)11-31-17-7-6-14(9-15(17)21(25,26)27)19-29-18(30-32-19)13-5-4-12-3-1-2-8-28-16(12)10-13/h4-10H,1-3,11H2
InChIKeyGLCAHHPTPRGHCZ-UHFFFAOYSA-N
XLogP6.40
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 143554690) is 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)COc1ccc(-c2nc(-c3ccc4c(c3)N=CCCC4)no2)cc1C(F)(F)F.
What is the InChIKey of 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GLCAHHPTPRGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c22-20(23,24)11-31-17-7-6-14(9-15(17)21(25,26)27)19-29-18(30-32-19)13-5-4-12-3-1-2-8-28-16(12)10-13/h4-10H,1-3,11H2.
What are the key properties of 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 455.36 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 143554690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).