[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H19F3N2O5S — CID 41051613

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H19F3N2O5S/c1-12(31-11-18(27)24-14-8-6-13(21)7-9-14)19(28)29-10-17(26)25-15-4-2-3-5-16(15)30-20(22)23/h2-9,12,20H,10-11H2,1H3,(H,24,27)(H,25,26)/t12-/m0/s1
InChIKeyHLUOBBACYWZQKX-LBPRGKRZSA-N
MW456.44 g/mol
LogP3.67
Rot. Bonds10

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 41051613) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID41051613
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H19F3N2O5S/c1-12(31-11-18(27)24-14-8-6-13(21)7-9-14)19(28)29-10-17(26)25-15-4-2-3-5-16(15)30-20(22)23/h2-9,12,20H,10-11H2,1H3,(H,24,27)(H,25,26)/t12-/m0/s1
InChIKeyHLUOBBACYWZQKX-LBPRGKRZSA-N
XLogP3.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 42980426
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 1412133
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41170191
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
N-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2994410
N-(4-fluorophenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108954811
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833478

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 41051613) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is HLUOBBACYWZQKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c1-12(31-11-18(27)24-14-8-6-13(21)7-9-14)19(28)29-10-17(26)25-15-4-2-3-5-16(15)30-20(22)23/h2-9,12,20H,10-11H2,1H3,(H,24,27)(H,25,26)/t12-/m0/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 456.44 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 41051613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).