2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline

C22H24F5N5O — CID 88920953

About 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline

2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline (PubChem CID 88920953) has the molecular formula C22H24F5N5O and a molecular weight of 469.46 g/mol. Its IUPAC name is 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline.

Molecular Properties

• Compound Name: 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline
• PubChem CID: 88920953
• Molecular Formula: C22H24F5N5O
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.19
• IUPAC Name: 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline
• SMILES: Nc1cc(F)c(C2CCC(=NOC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)cc1F
• InChI: InChI=1S/C22H24F5N5O/c23-18-10-20(28)19(24)9-17(18)13-1-3-15(4-2-13)31-33-16-5-7-32(8-6-16)21-29-11-14(12-30-21)22(25,26)27/h9-13,16H,1-8,28H2/b31-15-
• InChIKey: HGUHTSVWJGJAAW-BVMLUPFRSA-N
• XLogP: 5.05
• TPSA: 76.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline?

The IUPAC name of 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline (CID 88920953) is 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline.

What is the SMILES notation for 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline?

The canonical SMILES for 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline is Nc1cc(F)c(C2CCC(=NOC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)cc1F.

What is the InChIKey of 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline?

The InChIKey is HGUHTSVWJGJAAW-BVMLUPFRSA-N. The full InChI is InChI=1S/C22H24F5N5O/c23-18-10-20(28)19(24)9-17(18)13-1-3-15(4-2-13)31-33-16-5-7-32(8-6-16)21-29-11-14(12-30-21)22(25,26)27/h9-13,16H,1-8,28H2/b31-15-.

What are the key properties of 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline?

2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline has a molecular weight of 469.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline is sourced from PubChem (CID 88920953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).