N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine

C24H27F3N4 — CID 11590801

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C24H27F3N4/c25-24(26,27)20-7-5-8-21(18-20)31-16-14-30(15-17-31)13-4-3-12-28-23-11-10-19-6-1-2-9-22(19)29-23/h1-2,5-11,18H,3-4,12-17H2,(H,28,29)
InChIKeyAMDRAFDQLSKJMW-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.27
Rot. Bonds7

About N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine (PubChem CID 11590801) 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]quinolin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine
PubChem CID11590801
Molecular FormulaC24H27F3N4
Molecular Weight428.50 g/mol
Exact Mass428.22
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C24H27F3N4/c25-24(26,27)20-7-5-8-21(18-20)31-16-14-30(15-17-31)13-4-3-12-28-23-11-10-19-6-1-2-9-22(19)29-23/h1-2,5-11,18H,3-4,12-17H2,(H,28,29)
InChIKeyAMDRAFDQLSKJMW-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]quinolin-2-amine?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine (CID 11590801) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine is FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine?
The InChIKey is AMDRAFDQLSKJMW-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)13-4-3-12-28-23-11-10-19-6-1-2-9-22(19)29-23/h1-2,5-11,18H,3-4,12-17H2,(H,28,29).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-amine?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinolin-2-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]quinolin-2-amine is sourced from PubChem (CID 11590801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).