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

C31H33F3N4O2 — CID 59644174

IUPACN-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCOc1cccc(CN2CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C31H33F3N4O2/c1-22-16-30(28-8-3-4-9-29(28)35-22)36-25-18-24(31(32,33)34)19-27(20-25)40-15-14-37-10-12-38(13-11-37)21-23-6-5-7-26(17-23)39-2/h3-9,16-20H,10-15,21H2,1-2H3,(H,35,36)
InChIKeyHYXVYFQWZPFSOS-UHFFFAOYSA-N
MW550.63 g/mol
LogP6.51
Rot. Bonds9

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

N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 59644174) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID59644174
Molecular FormulaC31H33F3N4O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC NameN-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCOc1cccc(CN2CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C31H33F3N4O2/c1-22-16-30(28-8-3-4-9-29(28)35-22)36-25-18-24(31(32,33)34)19-27(20-25)40-15-14-37-10-12-38(13-11-37)21-23-6-5-7-26(17-23)39-2/h3-9,16-20H,10-15,21H2,1-2H3,(H,35,36)
InChIKeyHYXVYFQWZPFSOS-UHFFFAOYSA-N
XLogP6.51
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 59644174) is N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is COc1cccc(CN2CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is HYXVYFQWZPFSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-22-16-30(28-8-3-4-9-29(28)35-22)36-25-18-24(31(32,33)34)19-27(20-25)40-15-14-37-10-12-38(13-11-37)21-23-6-5-7-26(17-23)39-2/h3-9,16-20H,10-15,21H2,1-2H3,(H,35,36).
What are the key properties of N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 550.63 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 59644174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).