1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

C21H23F3N2O3 — CID 1161062

IUPAC1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2c1OCO2
InChIInChI=1S/C21H23F3N2O3/c1-27-18-10-16(11-19-20(18)29-14-28-19)13-26-8-6-25(7-9-26)12-15-2-4-17(5-3-15)21(22,23)24/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyKIKXLTXOVBPWFF-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.76
Rot. Bonds5

About 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 1161062) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID1161062
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2c1OCO2
InChIInChI=1S/C21H23F3N2O3/c1-27-18-10-16(11-19-20(18)29-14-28-19)13-26-8-6-25(7-9-26)12-15-2-4-17(5-3-15)21(22,23)24/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyKIKXLTXOVBPWFF-UHFFFAOYSA-N
XLogP3.76
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 1161062) is 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is COc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2c1OCO2.
What is the InChIKey of 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is KIKXLTXOVBPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-27-18-10-16(11-19-20(18)29-14-28-19)13-26-8-6-25(7-9-26)12-15-2-4-17(5-3-15)21(22,23)24/h2-5,10-11H,6-9,12-14H2,1H3.
What are the key properties of 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 408.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 1161062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).