1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C25H28ClF3N4O4 — CID 58118060

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClF3N4O4/c26-17-1-5-19(6-2-17)31-11-13-32(14-12-31)24(34)16-37-21-8-3-18(4-9-21)30-23-10-7-20(33(35)36)15-22(23)25(27,28)29/h1-2,5-7,10,15,18,21,30H,3-4,8-9,11-14,16H2
InChIKeyJEEYDHFQZRSQHN-UHFFFAOYSA-N
MW540.97 g/mol
LogP5.36
Rot. Bonds7

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118060) has the molecular formula C25H28ClF3N4O4 and a molecular weight of 540.97 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118060
Molecular FormulaC25H28ClF3N4O4
Molecular Weight540.97 g/mol
Exact Mass540.18
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClF3N4O4/c26-17-1-5-19(6-2-17)31-11-13-32(14-12-31)24(34)16-37-21-8-3-18(4-9-21)30-23-10-7-20(33(35)36)15-22(23)25(27,28)29/h1-2,5-7,10,15,18,21,30H,3-4,8-9,11-14,16H2
InChIKeyJEEYDHFQZRSQHN-UHFFFAOYSA-N
XLogP5.36
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.36
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118060) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is JEEYDHFQZRSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O4/c26-17-1-5-19(6-2-17)31-11-13-32(14-12-31)24(34)16-37-21-8-3-18(4-9-21)30-23-10-7-20(33(35)36)15-22(23)25(27,28)29/h1-2,5-7,10,15,18,21,30H,3-4,8-9,11-14,16H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 540.97 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).