N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline

C27H25F4N3O2S — CID 169012522

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline (PubChem CID 169012522) has the molecular formula C27H25F4N3O2S and a molecular weight of 531.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
• PubChem CID: 169012522
• Molecular Formula: C27H25F4N3O2S
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
• SMILES: [H]/N=C/c1cc([C@]23CN(S(C)(=O)=O)C[C@H]2[C@@H]3c2cccc(C(F)(F)F)c2)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C27H25F4N3O2S/c1-16-10-24(33-21-8-6-20(28)7-9-21)18(13-32)12-22(16)26-15-34(37(2,35)36)14-23(26)25(26)17-4-3-5-19(11-17)27(29,30)31/h3-13,23,25,32-33H,14-15H2,1-2H3/b32-13+/t23-,25-,26+/m0/s1
• InChIKey: QHPPTASSDILODQ-GCLHIZSXSA-N
• XLogP: 5.82
• TPSA: 73.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?

The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline (CID 169012522) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline.

What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?

The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline is [H]/N=C/c1cc([C@]23CN(S(C)(=O)=O)C[C@H]2[C@@H]3c2cccc(C(F)(F)F)c2)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?

The InChIKey is QHPPTASSDILODQ-GCLHIZSXSA-N. The full InChI is InChI=1S/C27H25F4N3O2S/c1-16-10-24(33-21-8-6-20(28)7-9-21)18(13-32)12-22(16)26-15-34(37(2,35)36)14-23(26)25(26)17-4-3-5-19(11-17)27(29,30)31/h3-13,23,25,32-33H,14-15H2,1-2H3/b32-13+/t23-,25-,26+/m0/s1.

What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline has a molecular weight of 531.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline is sourced from PubChem (CID 169012522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).