2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile

C24H19F6N5O3 — CID 170786838

About 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile

2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 170786838) has the molecular formula C24H19F6N5O3 and a molecular weight of 539.44 g/mol. Its IUPAC name is 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
• PubChem CID: 170786838
• Molecular Formula: C24H19F6N5O3
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)C[C@H](N)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C24H19F6N5O3/c1-22(2,11-31)21-34-33-19(37-21)14-7-18-15(8-16(14)25)23(26,27)9-17(32)20(36)35(18)10-12-3-5-13(6-4-12)38-24(28,29)30/h3-8,17H,9-10,32H2,1-2H3/t17-/m0/s1
• InChIKey: RGZLVVRFCGEGIS-KRWDZBQOSA-N
• XLogP: 4.93
• TPSA: 118.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 170786838) is 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is CC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)C[C@H](N)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1.

What is the InChIKey of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

The InChIKey is RGZLVVRFCGEGIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H19F6N5O3/c1-22(2,11-31)21-34-33-19(37-21)14-7-18-15(8-16(14)25)23(26,27)9-17(32)20(36)35(18)10-12-3-5-13(6-4-12)38-24(28,29)30/h3-8,17H,9-10,32H2,1-2H3/t17-/m0/s1.

What are the key properties of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 539.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 170786838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).