2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine

C31H33F3N4O — CID 59644166

IUPAC2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESCc1cccc(CN2CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C31H33F3N4O/c1-22-6-5-7-24(16-22)21-38-12-10-37(11-13-38)14-15-39-27-19-25(31(32,33)34)18-26(20-27)36-30-17-23(2)35-29-9-4-3-8-28(29)30/h3-9,16-20H,10-15,21H2,1-2H3,(H,35,36)
InChIKeyYMHOCMGGWJIPKV-UHFFFAOYSA-N
MW534.63 g/mol
LogP6.81
Rot. Bonds8

About 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine

2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine (PubChem CID 59644166) has the molecular formula C31H33F3N4O and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine
PubChem CID59644166
Molecular FormulaC31H33F3N4O
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESCc1cccc(CN2CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C31H33F3N4O/c1-22-6-5-7-24(16-22)21-38-12-10-37(11-13-38)14-15-39-27-19-25(31(32,33)34)18-26(20-27)36-30-17-23(2)35-29-9-4-3-8-28(29)30/h3-9,16-20H,10-15,21H2,1-2H3,(H,35,36)
InChIKeyYMHOCMGGWJIPKV-UHFFFAOYSA-N
XLogP6.81
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)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 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine?
The IUPAC name of 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine (CID 59644166) is 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine?
The canonical SMILES for 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine is Cc1cccc(CN2CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine?
The InChIKey is YMHOCMGGWJIPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O/c1-22-6-5-7-24(16-22)21-38-12-10-37(11-13-38)14-15-39-27-19-25(31(32,33)34)18-26(20-27)36-30-17-23(2)35-29-9-4-3-8-28(29)30/h3-9,16-20H,10-15,21H2,1-2H3,(H,35,36).
What are the key properties of 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine?
2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine has a molecular weight of 534.63 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 59644166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).