1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone

C24H25ClF4N2O2 — CID 17310806

IUPAC1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
SMILESO=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C24H25ClF4N2O2/c25-19-20(26)22(28)24(23(29)21(19)27)31-12-10-30(11-13-31)18(32)14-33-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2
InChIKeyLIRIHSZLGCUSIE-UHFFFAOYSA-N
MW484.92 g/mol
LogP5.67
Rot. Bonds5

About 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone

1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone (PubChem CID 17310806) has the molecular formula C24H25ClF4N2O2 and a molecular weight of 484.92 g/mol. Its IUPAC name is 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
PubChem CID17310806
Molecular FormulaC24H25ClF4N2O2
Molecular Weight484.92 g/mol
Exact Mass484.15
IUPAC Name1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
SMILESO=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C24H25ClF4N2O2/c25-19-20(26)22(28)24(23(29)21(19)27)31-12-10-30(11-13-31)18(32)14-33-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2
InChIKeyLIRIHSZLGCUSIE-UHFFFAOYSA-N
XLogP5.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
2-(4-cyclopentylphenoxy)acetic acid
CID 23274257
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
2-(4-cyclohexylphenoxy)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 17111782
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 119291699

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone (CID 17310806) is 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone is O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
The InChIKey is LIRIHSZLGCUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N2O2/c25-19-20(26)22(28)24(23(29)21(19)27)31-12-10-30(11-13-31)18(32)14-33-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2.
What are the key properties of 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone has a molecular weight of 484.92 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone is sourced from PubChem (CID 17310806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).