1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride

C21H25Cl2F3N2O3 — CID 3062152

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
SMILESCOc1cc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H24ClF3N2O3.ClH/c1-28-18-10-14(11-19(29-2)20(18)30-3)13-26-6-8-27(9-7-26)15-4-5-17(22)16(12-15)21(23,24)25;/h4-5,10-12H,6-9,13H2,1-3H3;1H
InChIKeyLUIPVTMUUVKHKV-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride (PubChem CID 3062152) has the molecular formula C21H25Cl2F3N2O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
PubChem CID3062152
Molecular FormulaC21H25Cl2F3N2O3
Molecular Weight481.34 g/mol
Exact Mass480.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
SMILESCOc1cc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H24ClF3N2O3.ClH/c1-28-18-10-14(11-19(29-2)20(18)30-3)13-26-6-8-27(9-7-26)15-4-5-17(22)16(12-15)21(23,24)25;/h4-5,10-12H,6-9,13H2,1-3H3;1H
InChIKeyLUIPVTMUUVKHKV-UHFFFAOYSA-N
XLogP5.13
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride (CID 3062152) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride is COc1cc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(OC)c1OC.Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride?
The InChIKey is LUIPVTMUUVKHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3.ClH/c1-28-18-10-14(11-19(29-2)20(18)30-3)13-26-6-8-27(9-7-26)15-4-5-17(22)16(12-15)21(23,24)25;/h4-5,10-12H,6-9,13H2,1-3H3;1H.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride?
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride has a molecular weight of 481.34 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 3062152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).