2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile

C29H21F6N5O2 — CID 170786893

About 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile

2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile (PubChem CID 170786893) has the molecular formula C29H21F6N5O2 and a molecular weight of 585.51 g/mol. Its IUPAC name is 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
• PubChem CID: 170786893
• Molecular Formula: C29H21F6N5O2
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.16
• IUPAC Name: 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
• SMILES: CC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)CCC(=O)N3Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)o1
• InChI: InChI=1S/C29H21F6N5O2/c1-27(2,15-36)26-39-38-25(42-26)19-11-23-20(12-21(19)30)28(31,32)10-9-24(41)40(23)14-16-3-8-22(37-13-16)17-4-6-18(7-5-17)29(33,34)35/h3-8,11-13H,9-10,14H2,1-2H3
• InChIKey: ZBFNWICEQGTUGG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 95.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?

The IUPAC name of 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile (CID 170786893) is 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?

The canonical SMILES for 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile is CC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)CCC(=O)N3Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)o1.

What is the InChIKey of 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?

The InChIKey is ZBFNWICEQGTUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N5O2/c1-27(2,15-36)26-39-38-25(42-26)19-11-23-20(12-21(19)30)28(31,32)10-9-24(41)40(23)14-16-3-8-22(37-13-16)17-4-6-18(7-5-17)29(33,34)35/h3-8,11-13H,9-10,14H2,1-2H3.

What are the key properties of 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?

2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile has a molecular weight of 585.51 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile is sourced from PubChem (CID 170786893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).