1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone

C26H32ClF2N3O3 — CID 70804159

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc(OCF)c(CF)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClF2N3O3/c27-20-1-6-23(7-2-20)31-11-13-32(14-12-31)26(33)17-34-24-8-3-21(4-9-24)30-22-5-10-25(35-18-29)19(15-22)16-28/h1-2,5-7,10,15,21,24,30H,3-4,8-9,11-14,16-18H2
InChIKeyCUUKETVMZIIPCE-UHFFFAOYSA-N
MW508.01 g/mol
LogP5.20
Rot. Bonds9

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 70804159) has the molecular formula C26H32ClF2N3O3 and a molecular weight of 508.01 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID70804159
Molecular FormulaC26H32ClF2N3O3
Molecular Weight508.01 g/mol
Exact Mass507.21
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc(OCF)c(CF)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClF2N3O3/c27-20-1-6-23(7-2-20)31-11-13-32(14-12-31)26(33)17-34-24-8-3-21(4-9-24)30-22-5-10-25(35-18-29)19(15-22)16-28/h1-2,5-7,10,15,21,24,30H,3-4,8-9,11-14,16-18H2
InChIKeyCUUKETVMZIIPCE-UHFFFAOYSA-N
XLogP5.20
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone (CID 70804159) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc(OCF)c(CF)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is CUUKETVMZIIPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF2N3O3/c27-20-1-6-23(7-2-20)31-11-13-32(14-12-31)26(33)17-34-24-8-3-21(4-9-24)30-22-5-10-25(35-18-29)19(15-22)16-28/h1-2,5-7,10,15,21,24,30H,3-4,8-9,11-14,16-18H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 508.01 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-(fluoromethoxy)-3-(fluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 70804159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).