[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate

C19H17F4NO4S — CID 55505403

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H17F4NO4S/c1-24(10-12-2-6-14(7-3-12)28-18(20)21)16(25)11-27-17(26)13-4-8-15(9-5-13)29-19(22)23/h2-9,18-19H,10-11H2,1H3
InChIKeyZRTCGFKICMGEKT-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.42
Rot. Bonds9

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 55505403) has the molecular formula C19H17F4NO4S and a molecular weight of 431.41 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID55505403
Molecular FormulaC19H17F4NO4S
Molecular Weight431.41 g/mol
Exact Mass431.08
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H17F4NO4S/c1-24(10-12-2-6-14(7-3-12)28-18(20)21)16(25)11-27-17(26)13-4-8-15(9-5-13)29-19(22)23/h2-9,18-19H,10-11H2,1H3
InChIKeyZRTCGFKICMGEKT-UHFFFAOYSA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate with MolForge

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfanyl)-N-methylbenzamide
CID 55518274
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 9081759
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315086
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30558543
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 8902541
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55313057
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
2-(3,5-dichlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112778072

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate (CID 55505403) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate is CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is ZRTCGFKICMGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO4S/c1-24(10-12-2-6-14(7-3-12)28-18(20)21)16(25)11-27-17(26)13-4-8-15(9-5-13)29-19(22)23/h2-9,18-19H,10-11H2,1H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 431.41 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 55505403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).