N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine

C27H25F3N4O — CID 11712683

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(OC(F)(F)F)cc5)cc34)cc2)CC1
InChIInChI=1S/C27H25F3N4O/c1-33-14-16-34(17-15-33)22-7-5-21(6-8-22)32-26-12-13-31-25-11-4-20(18-24(25)26)19-2-9-23(10-3-19)35-27(28,29)30/h2-13,18H,14-17H2,1H3,(H,31,32)
InChIKeyWAPRJAJSVUIZPT-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.30
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine (PubChem CID 11712683) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine
PubChem CID11712683
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(OC(F)(F)F)cc5)cc34)cc2)CC1
InChIInChI=1S/C27H25F3N4O/c1-33-14-16-34(17-15-33)22-7-5-21(6-8-22)32-26-12-13-31-25-11-4-20(18-24(25)26)19-2-9-23(10-3-19)35-27(28,29)30/h2-13,18H,14-17H2,1H3,(H,31,32)
InChIKeyWAPRJAJSVUIZPT-UHFFFAOYSA-N
XLogP6.30
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine (CID 11712683) is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine is CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(OC(F)(F)F)cc5)cc34)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine?
The InChIKey is WAPRJAJSVUIZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-33-14-16-34(17-15-33)22-7-5-21(6-8-22)32-26-12-13-31-25-11-4-20(18-24(25)26)19-2-9-23(10-3-19)35-27(28,29)30/h2-13,18H,14-17H2,1H3,(H,31,32).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine has a molecular weight of 478.52 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine is sourced from PubChem (CID 11712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).