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

C27H30F6N4O4 — CID 57383318

IUPAC2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F6N4O4/c28-26(29,30)17-1-3-18(4-2-17)34-20-11-13-36(14-12-20)25(38)16-41-22-8-5-19(6-9-22)35-21-7-10-24(37(39)40)23(15-21)27(31,32)33/h1-4,7,10,15,19-20,22,34-35H,5-6,8-9,11-14,16H2
InChIKeyLCDQGMNEERDTRC-UHFFFAOYSA-N
MW588.55 g/mol
LogP6.48
Rot. Bonds8

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

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (PubChem CID 57383318) has the molecular formula C27H30F6N4O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
PubChem CID57383318
Molecular FormulaC27H30F6N4O4
Molecular Weight588.55 g/mol
Exact Mass588.22
IUPAC Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F6N4O4/c28-26(29,30)17-1-3-18(4-2-17)34-20-11-13-36(14-12-20)25(38)16-41-22-8-5-19(6-9-22)35-21-7-10-24(37(39)40)23(15-21)27(31,32)33/h1-4,7,10,15,19-20,22,34-35H,5-6,8-9,11-14,16H2
InChIKeyLCDQGMNEERDTRC-UHFFFAOYSA-N
XLogP6.48
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (CID 57383318) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The InChIKey is LCDQGMNEERDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O4/c28-26(29,30)17-1-3-18(4-2-17)34-20-11-13-36(14-12-20)25(38)16-41-22-8-5-19(6-9-22)35-21-7-10-24(37(39)40)23(15-21)27(31,32)33/h1-4,7,10,15,19-20,22,34-35H,5-6,8-9,11-14,16H2.
What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone has a molecular weight of 588.55 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 57383318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).