[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C20H18F2N2O5 — CID 8856462

IUPAC[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H18F2N2O5/c1-12(18(25)24-16-5-3-4-6-17(16)29-20(21)22)28-19(26)13(2)27-15-9-7-14(11-23)8-10-15/h3-10,12-13,20H,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyIWGZTVJUCMKYBE-OLZOCXBDSA-N
MW404.37 g/mol
LogP3.50
Rot. Bonds8

About [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8856462) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8856462
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H18F2N2O5/c1-12(18(25)24-16-5-3-4-6-17(16)29-20(21)22)28-19(26)13(2)27-15-9-7-14(11-23)8-10-15/h3-10,12-13,20H,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyIWGZTVJUCMKYBE-OLZOCXBDSA-N
XLogP3.50
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55518336
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622069
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978141
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
(2R)-2-(4-cyanophenoxy)-N-(2-phenoxyphenyl)propanamide
CID 26524467
(2S)-2-(4-cyanophenoxy)-N-(2-phenoxyphenyl)propanamide
CID 26524469
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855488
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
4-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxybenzamide
CID 8946649
2-(4-cyanophenoxy)-N-(2-hydroxyphenyl)propanamide
CID 46665197
(2R)-2-(2-chloro-4-cyanophenoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 9384005

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8856462) is [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is IWGZTVJUCMKYBE-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-12(18(25)24-16-5-3-4-6-17(16)29-20(21)22)28-19(26)13(2)27-15-9-7-14(11-23)8-10-15/h3-10,12-13,20H,1-2H3,(H,24,25)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 404.37 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8856462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).