[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C20H16F2N2O5 — CID 8662951

IUPAC[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2N2O5/c1-12(18(26)13-4-8-16(9-5-13)29-20(21)22)28-19(27)14-2-6-15(7-3-14)24-17(25)10-11-23/h2-9,12,20H,10H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyZSDVDDRMCZXXEW-GFCCVEGCSA-N
MW402.35 g/mol
LogP3.57
Rot. Bonds8

About [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 8662951) has the molecular formula C20H16F2N2O5 and a molecular weight of 402.35 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID8662951
Molecular FormulaC20H16F2N2O5
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2N2O5/c1-12(18(26)13-4-8-16(9-5-13)29-20(21)22)28-19(27)14-2-6-15(7-3-14)24-17(25)10-11-23/h2-9,12,20H,10H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyZSDVDDRMCZXXEW-GFCCVEGCSA-N
XLogP3.57
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate 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

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663018
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55418940
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808304
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901070

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 8662951) is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is ZSDVDDRMCZXXEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16F2N2O5/c1-12(18(26)13-4-8-16(9-5-13)29-20(21)22)28-19(27)14-2-6-15(7-3-14)24-17(25)10-11-23/h2-9,12,20H,10H2,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 402.35 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 8662951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).