(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C21H25F7N4O3 — CID 19160936

IUPAC(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C21H25F7N4O3/c1-11-15-13(29-30-18(34)19(22,23)20(24,25)21(26,27)28)5-4-6-14(15)35-16(11)17(33)32(3)12-7-9-31(2)10-8-12/h12H,4-10H2,1-3H3,(H,30,34)/b29-13+
InChIKeyOUUBUUYHUIAJRA-VFLNYLIXSA-N
MW514.44 g/mol
LogP3.74
Rot. Bonds5

About (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160936) has the molecular formula C21H25F7N4O3 and a molecular weight of 514.44 g/mol. Its IUPAC name is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160936
Molecular FormulaC21H25F7N4O3
Molecular Weight514.44 g/mol
Exact Mass514.18
IUPAC Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C21H25F7N4O3/c1-11-15-13(29-30-18(34)19(22,23)20(24,25)21(26,27)28)5-4-6-14(15)35-16(11)17(33)32(3)12-7-9-31(2)10-8-12/h12H,4-10H2,1-3H3,(H,30,34)/b29-13+
InChIKeyOUUBUUYHUIAJRA-VFLNYLIXSA-N
XLogP3.74
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160936) is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.
What is the InChIKey of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OUUBUUYHUIAJRA-VFLNYLIXSA-N. The full InChI is InChI=1S/C21H25F7N4O3/c1-11-15-13(29-30-18(34)19(22,23)20(24,25)21(26,27)28)5-4-6-14(15)35-16(11)17(33)32(3)12-7-9-31(2)10-8-12/h12H,4-10H2,1-3H3,(H,30,34)/b29-13+.
What are the key properties of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).