(3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C22H22F5N2O2+ — CID 34882863

About (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

(3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 34882863) has the molecular formula C22H22F5N2O2+ and a molecular weight of 441.42 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

• Compound Name: (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• PubChem CID: 34882863
• Molecular Formula: C22H22F5N2O2+
• Molecular Weight: 441.42 g/mol
• Exact Mass: 441.16
• IUPAC Name: (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• SMILES: O[C@@]1(c2ccc(OC(F)F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2
• InChI: InChI=1S/C22H22F5N2O2/c23-20(24)31-18-10-8-15(9-11-18)21(30)14-28(19-7-2-1-3-12-29(19)21)17-6-4-5-16(13-17)22(25,26)27/h4-6,8-11,13,20,30H,1-3,7,12,14H2/q+1/t21-/m1/s1
• InChIKey: ZREOFERMENGWDG-OAQYLSRUSA-N
• XLogP: 4.96
• TPSA: 35.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.42
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 34882863) is (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The canonical SMILES for (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is O[C@@]1(c2ccc(OC(F)F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2.

What is the InChIKey of (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The InChIKey is ZREOFERMENGWDG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22F5N2O2/c23-20(24)31-18-10-8-15(9-11-18)21(30)14-28(19-7-2-1-3-12-29(19)21)17-6-4-5-16(13-17)22(25,26)27/h4-6,8-11,13,20,30H,1-3,7,12,14H2/q+1/t21-/m1/s1.

What are the key properties of (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

(3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 441.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 34882863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).