N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine

C26H23F3N2O3S — CID 68878110

IUPACN-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine
SMILESCCNCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H23F3N2O3S/c1-3-30-15-18-16-31-25-22(11-6-12-23(25)26(27,28)29)24(18)17-7-4-8-19(13-17)34-20-9-5-10-21(14-20)35(2,32)33/h4-14,16,30H,3,15H2,1-2H3
InChIKeyNIKLFRHAFJHWOY-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.23
Rot. Bonds7

About N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine

N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine (PubChem CID 68878110) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine
PubChem CID68878110
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC NameN-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine
SMILESCCNCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H23F3N2O3S/c1-3-30-15-18-16-31-25-22(11-6-12-23(25)26(27,28)29)24(18)17-7-4-8-19(13-17)34-20-9-5-10-21(14-20)35(2,32)33/h4-14,16,30H,3,15H2,1-2H3
InChIKeyNIKLFRHAFJHWOY-UHFFFAOYSA-N
XLogP6.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine (CID 68878110) is N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine is CCNCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine?
The InChIKey is NIKLFRHAFJHWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-3-30-15-18-16-31-25-22(11-6-12-23(25)26(27,28)29)24(18)17-7-4-8-19(13-17)34-20-9-5-10-21(14-20)35(2,32)33/h4-14,16,30H,3,15H2,1-2H3.
What are the key properties of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine?
N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine has a molecular weight of 500.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine is sourced from PubChem (CID 68878110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).