7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine

C26H26BrF5N2O2 — CID 167149012

About 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine

7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine (PubChem CID 167149012) has the molecular formula C26H26BrF5N2O2 and a molecular weight of 573.40 g/mol. Its IUPAC name is 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine.

Molecular Properties

• Compound Name: 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine
• PubChem CID: 167149012
• Molecular Formula: C26H26BrF5N2O2
• Molecular Weight: 573.40 g/mol
• Exact Mass: 572.11
• IUPAC Name: 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine
• SMILES: COc1cc(C2=C(Br)N=C(C3CCCC(F)(F)C3)CCC2)ccc1OCc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C26H26BrF5N2O2/c1-35-23-12-16(7-10-22(23)36-15-19-9-8-18(14-33-19)26(30,31)32)20-5-2-6-21(34-24(20)27)17-4-3-11-25(28,29)13-17/h7-10,12,14,17H,2-6,11,13,15H2,1H3
• InChIKey: LVDNXJAKIUSVHL-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 43.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.40
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine?

The IUPAC name of 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine (CID 167149012) is 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine.

What is the SMILES notation for 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine?

The canonical SMILES for 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine is COc1cc(C2=C(Br)N=C(C3CCCC(F)(F)C3)CCC2)ccc1OCc1ccc(C(F)(F)F)cn1.

What is the InChIKey of 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine?

The InChIKey is LVDNXJAKIUSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF5N2O2/c1-35-23-12-16(7-10-22(23)36-15-19-9-8-18(14-33-19)26(30,31)32)20-5-2-6-21(34-24(20)27)17-4-3-11-25(28,29)13-17/h7-10,12,14,17H,2-6,11,13,15H2,1H3.

What are the key properties of 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine?

7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine has a molecular weight of 573.40 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine is sourced from PubChem (CID 167149012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).