2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

C27H31F4N5O6 — CID 118654234

About 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (PubChem CID 118654234) has the molecular formula C27H31F4N5O6 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
• PubChem CID: 118654234
• Molecular Formula: C27H31F4N5O6
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.22
• IUPAC Name: 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
• SMILES: O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H31F4N5O6/c28-15-17-13-20(3-7-24(17)35(38)39)32-18-1-5-22(6-2-18)42-16-26(37)34-11-9-19(10-12-34)33-21-4-8-25(36(40)41)23(14-21)27(29,30)31/h3-4,7-8,13-14,18-19,22,32-33H,1-2,5-6,9-12,15-16H2
• InChIKey: RFAKKCNMIWSBAQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (CID 118654234) is 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?

The InChIKey is RFAKKCNMIWSBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O6/c28-15-17-13-20(3-7-24(17)35(38)39)32-18-1-5-22(6-2-18)42-16-26(37)34-11-9-19(10-12-34)33-21-4-8-25(36(40)41)23(14-21)27(29,30)31/h3-4,7-8,13-14,18-19,22,32-33H,1-2,5-6,9-12,15-16H2.

What are the key properties of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?

2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone has a molecular weight of 597.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118654234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).