1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone

C26H22Cl2F4N2O — CID 88860137

IUPAC1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3C(F)(F)F)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H22Cl2F4N2O/c1-16-2-9-23(22(28)12-16)34-11-10-33(15-24(34)17-3-6-19(27)7-4-17)25(35)13-18-5-8-20(29)14-21(18)26(30,31)32/h2-9,12,14,24H,10-11,13,15H2,1H3
InChIKeyDHXWWXGJVBOREO-UHFFFAOYSA-N
MW525.37 g/mol
LogP7.09
Rot. Bonds4

About 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone

1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 88860137) has the molecular formula C26H22Cl2F4N2O and a molecular weight of 525.37 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
PubChem CID88860137
Molecular FormulaC26H22Cl2F4N2O
Molecular Weight525.37 g/mol
Exact Mass524.10
IUPAC Name1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3C(F)(F)F)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H22Cl2F4N2O/c1-16-2-9-23(22(28)12-16)34-11-10-33(15-24(34)17-3-6-19(27)7-4-17)25(35)13-18-5-8-20(29)14-21(18)26(30,31)32/h2-9,12,14,24H,10-11,13,15H2,1H3
InChIKeyDHXWWXGJVBOREO-UHFFFAOYSA-N
XLogP7.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.37
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone (CID 88860137) is 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone is Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3C(F)(F)F)CC2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DHXWWXGJVBOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N2O/c1-16-2-9-23(22(28)12-16)34-11-10-33(15-24(34)17-3-6-19(27)7-4-17)25(35)13-18-5-8-20(29)14-21(18)26(30,31)32/h2-9,12,14,24H,10-11,13,15H2,1H3.
What are the key properties of 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone?
1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 525.37 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 88860137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).