1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine

C23H28ClF3N2O — CID 71090672

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine
SMILESCCc1cc(C(CC)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc1OC
InChIInChI=1S/C23H28ClF3N2O/c1-4-16-14-17(6-9-22(16)30-3)21(5-2)29-12-10-28(11-13-29)18-7-8-20(24)19(15-18)23(25,26)27/h6-9,14-15,21H,4-5,10-13H2,1-3H3
InChIKeyWSQYZCZOGYUNKZ-UHFFFAOYSA-N
MW440.94 g/mol
LogP6.20
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine (PubChem CID 71090672) has the molecular formula C23H28ClF3N2O and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine
PubChem CID71090672
Molecular FormulaC23H28ClF3N2O
Molecular Weight440.94 g/mol
Exact Mass440.18
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine
SMILESCCc1cc(C(CC)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc1OC
InChIInChI=1S/C23H28ClF3N2O/c1-4-16-14-17(6-9-22(16)30-3)21(5-2)29-12-10-28(11-13-29)18-7-8-20(24)19(15-18)23(25,26)27/h6-9,14-15,21H,4-5,10-13H2,1-3H3
InChIKeyWSQYZCZOGYUNKZ-UHFFFAOYSA-N
XLogP6.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine (CID 71090672) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine is CCc1cc(C(CC)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc1OC.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine?
The InChIKey is WSQYZCZOGYUNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N2O/c1-4-16-14-17(6-9-22(16)30-3)21(5-2)29-12-10-28(11-13-29)18-7-8-20(24)19(15-18)23(25,26)27/h6-9,14-15,21H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine has a molecular weight of 440.94 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine is sourced from PubChem (CID 71090672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).