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

C32H44F5N5O — CID 159594595

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

N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline (PubChem CID 159594595) has the molecular formula C32H44F5N5O and a molecular weight of 609.73 g/mol. Its IUPAC name is N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline.

Molecular Properties

• Compound Name: N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline
• PubChem CID: 159594595
• Molecular Formula: C32H44F5N5O
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.35
• IUPAC Name: N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline
• SMILES: CCCCCCCCCCNc1cc(F)c(C2CCC(=NOC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)cc1F
• InChI: InChI=1S/C32H44F5N5O/c1-2-3-4-5-6-7-8-9-16-38-30-20-28(33)27(19-29(30)34)23-10-12-25(13-11-23)41-43-26-14-17-42(18-15-26)31-39-21-24(22-40-31)32(35,36)37/h19-23,26,38H,2-18H2,1H3/b41-25-
• InChIKey: ITUCMGTYCHGRAY-RSEYIHLLSA-N
• XLogP: 9.03
• TPSA: 62.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline?

The IUPAC name of N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline (CID 159594595) is N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline.

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

The canonical SMILES for N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline is CCCCCCCCCCNc1cc(F)c(C2CCC(=NOC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)cc1F.

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

The InChIKey is ITUCMGTYCHGRAY-RSEYIHLLSA-N. The full InChI is InChI=1S/C32H44F5N5O/c1-2-3-4-5-6-7-8-9-16-38-30-20-28(33)27(19-29(30)34)23-10-12-25(13-11-23)41-43-26-14-17-42(18-15-26)31-39-21-24(22-40-31)32(35,36)37/h19-23,26,38H,2-18H2,1H3/b41-25-.

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

N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline has a molecular weight of 609.73 g/mol, XLogP of 9.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline is sourced from PubChem (CID 159594595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).