N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C33H36F3N3O — CID 71137961

IUPACN-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(C)cc(C2(C)CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C33H36F3N3O/c1-22-15-23(2)17-25(16-22)32(4)9-11-39(12-10-32)13-14-40-28-20-26(33(34,35)36)19-27(21-28)38-31-18-24(3)37-30-8-6-5-7-29(30)31/h5-8,15-21H,9-14H2,1-4H3,(H,37,38)
InChIKeyJRSBHXZRHQGURX-UHFFFAOYSA-N
MW547.67 g/mol
LogP8.35
Rot. Bonds7

About N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 71137961) has the molecular formula C33H36F3N3O and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID71137961
Molecular FormulaC33H36F3N3O
Molecular Weight547.67 g/mol
Exact Mass547.28
IUPAC NameN-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(C)cc(C2(C)CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C33H36F3N3O/c1-22-15-23(2)17-25(16-22)32(4)9-11-39(12-10-32)13-14-40-28-20-26(33(34,35)36)19-27(21-28)38-31-18-24(3)37-30-8-6-5-7-29(30)31/h5-8,15-21H,9-14H2,1-4H3,(H,37,38)
InChIKeyJRSBHXZRHQGURX-UHFFFAOYSA-N
XLogP8.35
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644216
N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 59648453
N-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-propan-2-ylquinolin-4-amine
CID 59644304
1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 69206516
N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206492
N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 59644262
4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 58958150
N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 68866101
N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 68866247
N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 143796536
N-[3-[(3R)-1-benzhydrylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206510

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 71137961) is N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(C)cc(C2(C)CCN(CCOc3cc(Nc4cc(C)nc5ccccc45)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is JRSBHXZRHQGURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O/c1-22-15-23(2)17-25(16-22)32(4)9-11-39(12-10-32)13-14-40-28-20-26(33(34,35)36)19-27(21-28)38-31-18-24(3)37-30-8-6-5-7-29(30)31/h5-8,15-21H,9-14H2,1-4H3,(H,37,38).
What are the key properties of N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 547.67 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 71137961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).