N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine

C31H33F3N4O3S — CID 118758008

IUPACN-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine
SMILESCN(Cc1ccc(OCCN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1)Cc1ccc2ncccc2c1
InChIInChI=1S/C31H33F3N4O3S/c1-36(23-25-9-12-30-26(20-25)4-3-13-35-30)22-24-7-10-28(11-8-24)41-19-18-37-14-16-38(17-15-37)42(39,40)29-6-2-5-27(21-29)31(32,33)34/h2-13,20-21H,14-19,22-23H2,1H3
InChIKeyWJYBFZFQILXRFD-UHFFFAOYSA-N
MW598.69 g/mol
LogP5.27
Rot. Bonds10

About N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine

N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine (PubChem CID 118758008) has the molecular formula C31H33F3N4O3S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine
PubChem CID118758008
Molecular FormulaC31H33F3N4O3S
Molecular Weight598.69 g/mol
Exact Mass598.22
IUPAC NameN-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine
SMILESCN(Cc1ccc(OCCN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1)Cc1ccc2ncccc2c1
InChIInChI=1S/C31H33F3N4O3S/c1-36(23-25-9-12-30-26(20-25)4-3-13-35-30)22-24-7-10-28(11-8-24)41-19-18-37-14-16-38(17-15-37)42(39,40)29-6-2-5-27(21-29)31(32,33)34/h2-13,20-21H,14-19,22-23H2,1H3
InChIKeyWJYBFZFQILXRFD-UHFFFAOYSA-N
XLogP5.27
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine with MolForge

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Related Compounds

[(2R)-1-methylpiperidin-2-yl]-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 26334496
5,6-dimethyl-3-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 45237459
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27822863
N-methyl-N-phenyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183288
N-methyl-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 112844022
[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5064565
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
N-(4-methoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 17424565
3-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 20955853

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine?
The IUPAC name of N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine (CID 118758008) is N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine.
What is the SMILES notation for N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine?
The canonical SMILES for N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine is CN(Cc1ccc(OCCN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1)Cc1ccc2ncccc2c1.
What is the InChIKey of N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine?
The InChIKey is WJYBFZFQILXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3S/c1-36(23-25-9-12-30-26(20-25)4-3-13-35-30)22-24-7-10-28(11-8-24)41-19-18-37-14-16-38(17-15-37)42(39,40)29-6-2-5-27(21-29)31(32,33)34/h2-13,20-21H,14-19,22-23H2,1H3.
What are the key properties of N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine?
N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine has a molecular weight of 598.69 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(quinolin-6-ylmethyl)-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]phenyl]methanamine is sourced from PubChem (CID 118758008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).