methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate

C29H24F6N2O6S — CID 151253829

IUPACmethyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate
SMILESCCC(O)(NS(=O)(=O)c1ccc(-c2ccc(COc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)cc2)cc1)C(=O)OC
InChIInChI=1S/C29H24F6N2O6S/c1-3-27(39,26(38)42-2)37-44(40,41)20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-43-23-15-24(29(33,34)35)36-25-21(23)5-4-6-22(25)28(30,31)32/h4-15,37,39H,3,16H2,1-2H3
InChIKeyNSWZUDVLFSNPPT-UHFFFAOYSA-N
MW642.57 g/mol
LogP6.07
Rot. Bonds9

About methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate

methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate (PubChem CID 151253829) has the molecular formula C29H24F6N2O6S and a molecular weight of 642.57 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate
PubChem CID151253829
Molecular FormulaC29H24F6N2O6S
Molecular Weight642.57 g/mol
Exact Mass642.13
IUPAC Namemethyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate
SMILESCCC(O)(NS(=O)(=O)c1ccc(-c2ccc(COc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)cc2)cc1)C(=O)OC
InChIInChI=1S/C29H24F6N2O6S/c1-3-27(39,26(38)42-2)37-44(40,41)20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-43-23-15-24(29(33,34)35)36-25-21(23)5-4-6-22(25)28(30,31)32/h4-15,37,39H,3,16H2,1-2H3
InChIKeyNSWZUDVLFSNPPT-UHFFFAOYSA-N
XLogP6.07
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 155925506
5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide
CID 46230084
hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 46230031
4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
CID 44572556
CID 46861677
CID 46861677
CID 71466931
CID 71466931
N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide
CID 58229353
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
CID 88591212
N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide
CID 16665835
4-methoxy-2-(4-methylphenyl)-8-(trifluoromethyl)quinoline
CID 20711982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate?
The IUPAC name of methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate (CID 151253829) is methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate.
What is the SMILES notation for methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate?
The canonical SMILES for methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate is CCC(O)(NS(=O)(=O)c1ccc(-c2ccc(COc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate?
The InChIKey is NSWZUDVLFSNPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O6S/c1-3-27(39,26(38)42-2)37-44(40,41)20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-43-23-15-24(29(33,34)35)36-25-21(23)5-4-6-22(25)28(30,31)32/h4-15,37,39H,3,16H2,1-2H3.
What are the key properties of methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate?
methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate has a molecular weight of 642.57 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate is sourced from PubChem (CID 151253829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).