2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide

C19H21F7N4O3 — CID 19160995

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C19H21F7N4O3/c1-10-13-11(27-28-16(32)17(20,21)18(22,23)19(24,25)26)4-3-5-12(13)33-14(10)15(31)30-8-6-29(2)7-9-30/h3-9H2,1-2H3,(H,28,32)/b27-11+
InChIKeyIKSUUEWCERYNJT-LUOAPIJWSA-N
MW486.39 g/mol
LogP2.97
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (PubChem CID 19160995) has the molecular formula C19H21F7N4O3 and a molecular weight of 486.39 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
PubChem CID19160995
Molecular FormulaC19H21F7N4O3
Molecular Weight486.39 g/mol
Exact Mass486.15
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C19H21F7N4O3/c1-10-13-11(27-28-16(32)17(20,21)18(22,23)19(24,25)26)4-3-5-12(13)33-14(10)15(31)30-8-6-29(2)7-9-30/h3-9H2,1-2H3,(H,28,32)/b27-11+
InChIKeyIKSUUEWCERYNJT-LUOAPIJWSA-N
XLogP2.97
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 52.97
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'}

Analyze 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (CID 19160995) is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is Cc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?
The InChIKey is IKSUUEWCERYNJT-LUOAPIJWSA-N. The full InChI is InChI=1S/C19H21F7N4O3/c1-10-13-11(27-28-16(32)17(20,21)18(22,23)19(24,25)26)4-3-5-12(13)33-14(10)15(31)30-8-6-29(2)7-9-30/h3-9H2,1-2H3,(H,28,32)/b27-11+.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide has a molecular weight of 486.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is sourced from PubChem (CID 19160995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).