3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C30H27F3N6O2 — CID 158738713

About 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158738713) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158738713
• Molecular Formula: C30H27F3N6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: CC1CCN(c2cc(C(F)(F)F)cnc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1
• InChI: InChI=1S/C30H27F3N6O2/c1-18-11-13-39(14-12-18)23-16-21(30(31,32)33)17-34-26(23)28-37-38-29(41-28)36-27-24(40)15-20-9-5-6-10-22(20)25(35-27)19-7-3-2-4-8-19/h2-10,16-18,27H,11-15H2,1H3,(H,36,38)
• InChIKey: ILZXERDBNIVWAE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 96.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158738713) is 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC1CCN(c2cc(C(F)(F)F)cnc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1.

What is the InChIKey of 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is ILZXERDBNIVWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-18-11-13-39(14-12-18)23-16-21(30(31,32)33)17-34-26(23)28-37-38-29(41-28)36-27-24(40)15-20-9-5-6-10-22(20)25(35-27)19-7-3-2-4-8-19/h2-10,16-18,27H,11-15H2,1H3,(H,36,38).

What are the key properties of 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 560.58 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158738713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).