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

C33H33F3N2O2 — CID 10674136

IUPAC1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H33F3N2O2/c1-39-32-10-6-5-9-30(32)38-23-21-37(22-24-38)20-19-31(40-29-17-15-28(16-18-29)33(34,35)36)27-13-11-26(12-14-27)25-7-3-2-4-8-25/h2-18,31H,19-24H2,1H3
InChIKeyKHBBXDUMTOKHAJ-UHFFFAOYSA-N
MW546.63 g/mol
LogP7.71
Rot. Bonds9

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

1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (PubChem CID 10674136) has the molecular formula C33H33F3N2O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
PubChem CID10674136
Molecular FormulaC33H33F3N2O2
Molecular Weight546.63 g/mol
Exact Mass546.25
IUPAC Name1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H33F3N2O2/c1-39-32-10-6-5-9-30(32)38-23-21-37(22-24-38)20-19-31(40-29-17-15-28(16-18-29)33(34,35)36)27-13-11-26(12-14-27)25-7-3-2-4-8-25/h2-18,31H,19-24H2,1H3
InChIKeyKHBBXDUMTOKHAJ-UHFFFAOYSA-N
XLogP7.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (CID 10674136) is 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The InChIKey is KHBBXDUMTOKHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O2/c1-39-32-10-6-5-9-30(32)38-23-21-37(22-24-38)20-19-31(40-29-17-15-28(16-18-29)33(34,35)36)27-13-11-26(12-14-27)25-7-3-2-4-8-25/h2-18,31H,19-24H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine has a molecular weight of 546.63 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[3-(4-phenylphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is sourced from PubChem (CID 10674136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).