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

C29H29F3N4O3S — CID 69206492

IUPACN-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCNCC3S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C29H29F3N4O3S/c1-20-15-27(25-9-5-6-10-26(25)34-20)35-22-16-21(29(30,31)32)17-23(18-22)39-14-13-36-12-11-33-19-28(36)40(37,38)24-7-3-2-4-8-24/h2-10,15-18,28,33H,11-14,19H2,1H3,(H,34,35)
InChIKeyXMWZSDYSFFNKLR-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.39
Rot. Bonds8

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

N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 69206492) has the molecular formula C29H29F3N4O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID69206492
Molecular FormulaC29H29F3N4O3S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC NameN-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCNCC3S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C29H29F3N4O3S/c1-20-15-27(25-9-5-6-10-26(25)34-20)35-22-16-21(29(30,31)32)17-23(18-22)39-14-13-36-12-11-33-19-28(36)40(37,38)24-7-3-2-4-8-24/h2-10,15-18,28,33H,11-14,19H2,1H3,(H,34,35)
InChIKeyXMWZSDYSFFNKLR-UHFFFAOYSA-N
XLogP5.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 10075826
2-methyl-N-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 10097679
N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 10098180
N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
CID 10174541
N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 10256087
N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 10392287
2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine
CID 58958115
2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
1-Benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one
CID 59644159
2-methyl-N-[3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644166
1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide
CID 59644169
N-[3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 59644174

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 69206492) is N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3CCNCC3S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is XMWZSDYSFFNKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3S/c1-20-15-27(25-9-5-6-10-26(25)34-20)35-22-16-21(29(30,31)32)17-23(18-22)39-14-13-36-12-11-33-19-28(36)40(37,38)24-7-3-2-4-8-24/h2-10,15-18,28,33H,11-14,19H2,1H3,(H,34,35).
What are the key properties of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 570.64 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 69206492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).