methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate

C20H20F3NO4S — CID 55882246

IUPACmethyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4S/c1-13(19(26)27-2)29-17-6-4-3-5-16(17)18(25)24-11-12-28-15-9-7-14(8-10-15)20(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyWCUDTVRKEABHIL-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.17
Rot. Bonds8

About methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55882246) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID55882246
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Namemethyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4S/c1-13(19(26)27-2)29-17-6-4-3-5-16(17)18(25)24-11-12-28-15-9-7-14(8-10-15)20(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyWCUDTVRKEABHIL-UHFFFAOYSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871835
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55962327
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
2-ethylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 32935041
5-chloro-2-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803100
methyl 2-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 55883515
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide
CID 55855159
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate (CID 55882246) is methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is WCUDTVRKEABHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-13(19(26)27-2)29-17-6-4-3-5-16(17)18(25)24-11-12-28-15-9-7-14(8-10-15)20(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 427.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55882246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).