methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C28H27F3N2O3S — CID 143659754

IUPACmethane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESC.O=S(=O)(c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1)C1CCNCC1
InChIInChI=1S/C27H23F3N2O3S.CH4/c28-27(29,30)25-9-3-8-24-23(12-15-32-26(24)25)18-4-1-5-19(16-18)35-20-6-2-7-22(17-20)36(33,34)21-10-13-31-14-11-21;/h1-9,12,15-17,21,31H,10-11,13-14H2;1H4
InChIKeyBOBZWZJBYQYZNX-UHFFFAOYSA-N
MW528.60 g/mol
LogP6.87
Rot. Bonds5

About methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 143659754) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Namemethane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID143659754
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Namemethane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESC.O=S(=O)(c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1)C1CCNCC1
InChIInChI=1S/C27H23F3N2O3S.CH4/c28-27(29,30)25-9-3-8-24-23(12-15-32-26(24)25)18-4-1-5-19(16-18)35-20-6-2-7-22(17-20)36(33,34)21-10-13-31-14-11-21;/h1-9,12,15-17,21,31H,10-11,13-14H2;1H4
InChIKeyBOBZWZJBYQYZNX-UHFFFAOYSA-N
XLogP6.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 143659754) is methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is C.O=S(=O)(c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1)C1CCNCC1.
What is the InChIKey of methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is BOBZWZJBYQYZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3S.CH4/c28-27(29,30)25-9-3-8-24-23(12-15-32-26(24)25)18-4-1-5-19(16-18)35-20-6-2-7-22(17-20)36(33,34)21-10-13-31-14-11-21;/h1-9,12,15-17,21,31H,10-11,13-14H2;1H4.
What are the key properties of methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 528.60 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 143659754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).