1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

C28H31F3N2O3 — CID 10529394

IUPAC1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESCOc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H31F3N2O3/c1-34-23-11-7-21(8-12-23)26(36-24-13-9-22(10-14-24)28(29,30)31)15-16-32-17-19-33(20-18-32)25-5-3-4-6-27(25)35-2/h3-14,26H,15-20H2,1-2H3
InChIKeyYMXILHSRXXPJAE-UHFFFAOYSA-N
MW500.56 g/mol
LogP6.05
Rot. Bonds9

About 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (PubChem CID 10529394) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
PubChem CID10529394
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESCOc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H31F3N2O3/c1-34-23-11-7-21(8-12-23)26(36-24-13-9-22(10-14-24)28(29,30)31)15-16-32-17-19-33(20-18-32)25-5-3-4-6-27(25)35-2/h3-14,26H,15-20H2,1-2H3
InChIKeyYMXILHSRXXPJAE-UHFFFAOYSA-N
XLogP6.05
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (CID 10529394) is 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is COc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The InChIKey is YMXILHSRXXPJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-34-23-11-7-21(8-12-23)26(36-24-13-9-22(10-14-24)28(29,30)31)15-16-32-17-19-33(20-18-32)25-5-3-4-6-27(25)35-2/h3-14,26H,15-20H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine has a molecular weight of 500.56 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is sourced from PubChem (CID 10529394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).