2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C22H24ClF3N2O2 — CID 132672152

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24ClF3N2O2/c1-3-20(30-18-7-8-19(23)15(2)13-18)21(29)28-11-9-27(10-12-28)17-6-4-5-16(14-17)22(24,25)26/h4-8,13-14,20H,3,9-12H2,1-2H3
InChIKeyXMPBNBOBKSXTJR-UHFFFAOYSA-N
MW440.89 g/mol
LogP5.17
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 132672152) has the molecular formula C22H24ClF3N2O2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID132672152
Molecular FormulaC22H24ClF3N2O2
Molecular Weight440.89 g/mol
Exact Mass440.15
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24ClF3N2O2/c1-3-20(30-18-7-8-19(23)15(2)13-18)21(29)28-11-9-27(10-12-28)17-6-4-5-16(14-17)22(24,25)26/h4-8,13-14,20H,3,9-12H2,1-2H3
InChIKeyXMPBNBOBKSXTJR-UHFFFAOYSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 132662906
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 17308649
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 38016294
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 17250166
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
[2-oxo-1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] carbamate
CID 175584788
(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 94027693

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 132672152) is 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is CCC(Oc1ccc(Cl)c(C)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is XMPBNBOBKSXTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2/c1-3-20(30-18-7-8-19(23)15(2)13-18)21(29)28-11-9-27(10-12-28)17-6-4-5-16(14-17)22(24,25)26/h4-8,13-14,20H,3,9-12H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 440.89 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 132672152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).