2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide

C21H18F3N3O4 — CID 162685693

IUPAC2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)N(C)O
InChIInChI=1S/C21H18F3N3O4/c1-12(20(28)27(2)29)11-26-18-9-16(19-15(7-8-30-19)17(18)10-25)13-3-5-14(6-4-13)31-21(22,23)24/h3-6,9,26,29H,1,7-8,11H2,2H3
InChIKeyOQFJXPMGNJCAQP-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.87
Rot. Bonds6

About 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide

2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide (PubChem CID 162685693) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
PubChem CID162685693
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)N(C)O
InChIInChI=1S/C21H18F3N3O4/c1-12(20(28)27(2)29)11-26-18-9-16(19-15(7-8-30-19)17(18)10-25)13-3-5-14(6-4-13)31-21(22,23)24/h3-6,9,26,29H,1,7-8,11H2,2H3
InChIKeyOQFJXPMGNJCAQP-UHFFFAOYSA-N
XLogP3.87
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
The IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide (CID 162685693) is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide.
What is the SMILES notation for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
The canonical SMILES for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide is C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)N(C)O.
What is the InChIKey of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
The InChIKey is OQFJXPMGNJCAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12(20(28)27(2)29)11-26-18-9-16(19-15(7-8-30-19)17(18)10-25)13-3-5-14(6-4-13)31-21(22,23)24/h3-6,9,26,29H,1,7-8,11H2,2H3.
What are the key properties of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide has a molecular weight of 433.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide is sourced from PubChem (CID 162685693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).