1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C27H29F3N2O — CID 58057996

IUPAC1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(OC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29F3N2O/c1-21-10-12-25(13-11-21)33-26(22-6-3-2-4-7-22)14-15-31-16-18-32(19-17-31)24-9-5-8-23(20-24)27(28,29)30/h2-13,20,26H,14-19H2,1H3
InChIKeyNMXPVLWSQFMYAB-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.35
Rot. Bonds7

About 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 58057996) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID58057996
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(OC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29F3N2O/c1-21-10-12-25(13-11-21)33-26(22-6-3-2-4-7-22)14-15-31-16-18-32(19-17-31)24-9-5-8-23(20-24)27(28,29)30/h2-13,20,26H,14-19H2,1H3
InChIKeyNMXPVLWSQFMYAB-UHFFFAOYSA-N
XLogP6.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 58057996) is 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine is Cc1ccc(OC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NMXPVLWSQFMYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O/c1-21-10-12-25(13-11-21)33-26(22-6-3-2-4-7-22)14-15-31-16-18-32(19-17-31)24-9-5-8-23(20-24)27(28,29)30/h2-13,20,26H,14-19H2,1H3.
What are the key properties of 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 454.54 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)-3-phenylpropyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 58057996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).