N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine

C24H27F3N4 — CID 11554490

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1
InChIInChI=1S/C24H27F3N4/c25-24(26,27)20-7-5-8-21(18-20)31-16-14-30(15-17-31)13-4-3-11-28-23-22-9-2-1-6-19(22)10-12-29-23/h1-2,5-10,12,18H,3-4,11,13-17H2,(H,28,29)
InChIKeyKFWSEMIBLPIBOC-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.27
Rot. Bonds7

About N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine (PubChem CID 11554490) has the molecular formula C24H27F3N4 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine
PubChem CID11554490
Molecular FormulaC24H27F3N4
Molecular Weight428.50 g/mol
Exact Mass428.22
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1
InChIInChI=1S/C24H27F3N4/c25-24(26,27)20-7-5-8-21(18-20)31-16-14-30(15-17-31)13-4-3-11-28-23-22-9-2-1-6-19(22)10-12-29-23/h1-2,5-10,12,18H,3-4,11,13-17H2,(H,28,29)
InChIKeyKFWSEMIBLPIBOC-UHFFFAOYSA-N
XLogP5.27
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine (CID 11554490) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine is FC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine?
The InChIKey is KFWSEMIBLPIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4/c25-24(26,27)20-7-5-8-21(18-20)31-16-14-30(15-17-31)13-4-3-11-28-23-22-9-2-1-6-19(22)10-12-29-23/h1-2,5-10,12,18H,3-4,11,13-17H2,(H,28,29).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine has a molecular weight of 428.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]isoquinolin-1-amine is sourced from PubChem (CID 11554490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).