1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C31H41F3N4O5 — CID 58118219

IUPAC1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(OCC(C)C)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H41F3N4O5/c1-20(2)18-43-29-17-25(8-11-28(29)38(40)41)36-23-12-14-37(15-13-23)30(39)19-42-26-9-6-22(7-10-26)35-24-5-4-21(3)27(16-24)31(32,33)34/h4-5,8,11,16-17,20,22-23,26,35-36H,6-7,9-10,12-15,18-19H2,1-3H3
InChIKeyJEHZOIJOZYBJAG-UHFFFAOYSA-N
MW606.69 g/mol
LogP6.80
Rot. Bonds11

About 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118219) has the molecular formula C31H41F3N4O5 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118219
Molecular FormulaC31H41F3N4O5
Molecular Weight606.69 g/mol
Exact Mass606.30
IUPAC Name1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(OCC(C)C)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H41F3N4O5/c1-20(2)18-43-29-17-25(8-11-28(29)38(40)41)36-23-12-14-37(15-13-23)30(39)19-42-26-9-6-22(7-10-26)35-24-5-4-21(3)27(16-24)31(32,33)34/h4-5,8,11,16-17,20,22-23,26,35-36H,6-7,9-10,12-15,18-19H2,1-3H3
InChIKeyJEHZOIJOZYBJAG-UHFFFAOYSA-N
XLogP6.80
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118219) is 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(OCC(C)C)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is JEHZOIJOZYBJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O5/c1-20(2)18-43-29-17-25(8-11-28(29)38(40)41)36-23-12-14-37(15-13-23)30(39)19-42-26-9-6-22(7-10-26)35-24-5-4-21(3)27(16-24)31(32,33)34/h4-5,8,11,16-17,20,22-23,26,35-36H,6-7,9-10,12-15,18-19H2,1-3H3.
What are the key properties of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 606.69 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).