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

C27H33F2N5O6 — CID 88559950

IUPAC2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1
InChIInChI=1S/C27H33F2N5O6/c28-15-18-13-22(3-7-25(18)33(36)37)30-20-1-5-24(6-2-20)40-17-27(35)32-11-9-21(10-12-32)31-23-4-8-26(34(38)39)19(14-23)16-29/h3-4,7-8,13-14,20-21,24,30-31H,1-2,5-6,9-12,15-17H2
InChIKeyNFYADIBLHCTLGT-UHFFFAOYSA-N
MW561.59 g/mol
LogP5.28
Rot. Bonds11

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

2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone (PubChem CID 88559950) has the molecular formula C27H33F2N5O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone
PubChem CID88559950
Molecular FormulaC27H33F2N5O6
Molecular Weight561.59 g/mol
Exact Mass561.24
IUPAC Name2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1
InChIInChI=1S/C27H33F2N5O6/c28-15-18-13-22(3-7-25(18)33(36)37)30-20-1-5-24(6-2-20)40-17-27(35)32-11-9-21(10-12-32)31-23-4-8-26(34(38)39)19(14-23)16-29/h3-4,7-8,13-14,20-21,24,30-31H,1-2,5-6,9-12,15-17H2
InChIKeyNFYADIBLHCTLGT-UHFFFAOYSA-N
XLogP5.28
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone (CID 88559950) is 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(CF)c2)CC1.
What is the InChIKey of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone?
The InChIKey is NFYADIBLHCTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O6/c28-15-18-13-22(3-7-25(18)33(36)37)30-20-1-5-24(6-2-20)40-17-27(35)32-11-9-21(10-12-32)31-23-4-8-26(34(38)39)19(14-23)16-29/h3-4,7-8,13-14,20-21,24,30-31H,1-2,5-6,9-12,15-17H2.
What are the key properties of 2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone?
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone has a molecular weight of 561.59 g/mol, XLogP of 5.28, 11 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-[3-(fluoromethyl)-4-nitroanilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 88559950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).