1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C25H31F3N2O — CID 10342773

IUPAC1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2
InChIInChI=1S/C25H31F3N2O/c1-31-23-11-10-20-6-2-5-19(24(20)18-23)7-4-12-29-13-15-30(16-14-29)22-9-3-8-21(17-22)25(26,27)28/h3,8-11,17-19H,2,4-7,12-16H2,1H3
InChIKeyXGJBTUNWSSZAJD-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.74
Rot. Bonds6

About 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 10342773) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID10342773
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2
InChIInChI=1S/C25H31F3N2O/c1-31-23-11-10-20-6-2-5-19(24(20)18-23)7-4-12-29-13-15-30(16-14-29)22-9-3-8-21(17-22)25(26,27)28/h3,8-11,17-19H,2,4-7,12-16H2,1H3
InChIKeyXGJBTUNWSSZAJD-UHFFFAOYSA-N
XLogP5.74
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 10342773) is 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2.
What is the InChIKey of 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is XGJBTUNWSSZAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-31-23-11-10-20-6-2-5-19(24(20)18-23)7-4-12-29-13-15-30(16-14-29)22-9-3-8-21(17-22)25(26,27)28/h3,8-11,17-19H,2,4-7,12-16H2,1H3.
What are the key properties of 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 432.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 10342773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).