2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

C22H20F2N2O4 — CID 58350730

IUPAC2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESO=C(C=C1CCN(c2ccc(OC(F)F)cc2)CC1)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C22H20F2N2O4/c23-22(24)29-18-5-3-17(4-6-18)26-9-7-14(8-10-26)11-20(27)25-16-2-1-15-12-21(28)30-19(15)13-16/h1-6,11,13,22H,7-10,12H2,(H,25,27)
InChIKeyYFUVZXALVPCMAV-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.91
Rot. Bonds5

About 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58350730) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58350730
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESO=C(C=C1CCN(c2ccc(OC(F)F)cc2)CC1)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C22H20F2N2O4/c23-22(24)29-18-5-3-17(4-6-18)26-9-7-14(8-10-26)11-20(27)25-16-2-1-15-12-21(28)30-19(15)13-16/h1-6,11,13,22H,7-10,12H2,(H,25,27)
InChIKeyYFUVZXALVPCMAV-UHFFFAOYSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-oxo-3H-1-benzofuran-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
CID 58350760
N-(2-oxo-3H-1-benzofuran-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 58350640
2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350844
2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467685
4-(difluoromethoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 3928894
6-[[2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467381
6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one
CID 58329010
N-[4-(difluoromethoxy)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 46460027
1-[3-(difluoromethoxy)phenyl]piperidin-4-one
CID 121456125
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58350730) is 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is O=C(C=C1CCN(c2ccc(OC(F)F)cc2)CC1)Nc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is YFUVZXALVPCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c23-22(24)29-18-5-3-17(4-6-18)26-9-7-14(8-10-26)11-20(27)25-16-2-1-15-12-21(28)30-19(15)13-16/h1-6,11,13,22H,7-10,12H2,(H,25,27).
What are the key properties of 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 414.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethoxy)phenyl]piperidin-4-ylidene]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58350730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).