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

C20H18Cl2F4N2O2 — CID 17018407

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc(C)c1Cl
InChIInChI=1S/C20H18Cl2F4N2O2/c1-10-7-12(8-11(2)14(10)21)30-9-13(29)27-3-5-28(6-4-27)20-18(25)16(23)15(22)17(24)19(20)26/h7-8H,3-6,9H2,1-2H3
InChIKeyXPSNZXLEJCULAJ-UHFFFAOYSA-N
MW465.27 g/mol
LogP4.89
Rot. Bonds4

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

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone (PubChem CID 17018407) has the molecular formula C20H18Cl2F4N2O2 and a molecular weight of 465.27 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
PubChem CID17018407
Molecular FormulaC20H18Cl2F4N2O2
Molecular Weight465.27 g/mol
Exact Mass464.07
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc(C)c1Cl
InChIInChI=1S/C20H18Cl2F4N2O2/c1-10-7-12(8-11(2)14(10)21)30-9-13(29)27-3-5-28(6-4-27)20-18(25)16(23)15(22)17(24)19(20)26/h7-8H,3-6,9H2,1-2H3
InChIKeyXPSNZXLEJCULAJ-UHFFFAOYSA-N
XLogP4.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 54.89
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-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 50896111
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17310806
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532841

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone (CID 17018407) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is XPSNZXLEJCULAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F4N2O2/c1-10-7-12(8-11(2)14(10)21)30-9-13(29)27-3-5-28(6-4-27)20-18(25)16(23)15(22)17(24)19(20)26/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 465.27 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17018407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).