N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

C28H27F3N4O2 — CID 42689251

About N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (PubChem CID 42689251) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
• PubChem CID: 42689251
• Molecular Formula: C28H27F3N4O2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)N2CCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)cc1
• InChI: InChI=1S/C28H27F3N4O2/c1-18(2)19-7-10-21(11-8-19)32-27(36)35-15-13-34(14-16-35)26-22-5-3-4-6-24(22)37-25-17-20(28(29,30)31)9-12-23(25)33-26/h3-12,17-18H,13-16H2,1-2H3,(H,32,36)
• InChIKey: PTCOZKCJQTTWRT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The IUPAC name of N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (CID 42689251) is N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)cc1.

What is the InChIKey of N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The InChIKey is PTCOZKCJQTTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-18(2)19-7-10-21(11-8-19)32-27(36)35-15-13-34(14-16-35)26-22-5-3-4-6-24(22)37-25-17-20(28(29,30)31)9-12-23(25)33-26/h3-12,17-18H,13-16H2,1-2H3,(H,32,36).

What are the key properties of N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).