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

C20H22F7N3O3 — CID 19160932

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C20H22F7N3O3/c1-10-6-8-30(9-7-10)16(31)15-11(2)14-12(4-3-5-13(14)33-15)28-29-17(32)18(21,22)19(23,24)20(25,26)27/h10H,3-9H2,1-2H3,(H,29,32)/b28-12+
InChIKeyKSPZLTZIXDRIRL-KVSWJAHQSA-N
MW485.40 g/mol
LogP4.45
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (PubChem CID 19160932) has the molecular formula C20H22F7N3O3 and a molecular weight of 485.40 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
PubChem CID19160932
Molecular FormulaC20H22F7N3O3
Molecular Weight485.40 g/mol
Exact Mass485.15
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C20H22F7N3O3/c1-10-6-8-30(9-7-10)16(31)15-11(2)14-12(4-3-5-13(14)33-15)28-29-17(32)18(21,22)19(23,24)20(25,26)27/h10H,3-9H2,1-2H3,(H,29,32)/b28-12+
InChIKeyKSPZLTZIXDRIRL-KVSWJAHQSA-N
XLogP4.45
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (CID 19160932) is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-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-methylpiperidine-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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is Cc1c(C(=O)N2CCC(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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?
The InChIKey is KSPZLTZIXDRIRL-KVSWJAHQSA-N. The full InChI is InChI=1S/C20H22F7N3O3/c1-10-6-8-30(9-7-10)16(31)15-11(2)14-12(4-3-5-13(14)33-15)28-29-17(32)18(21,22)19(23,24)20(25,26)27/h10H,3-9H2,1-2H3,(H,29,32)/b28-12+.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide has a molecular weight of 485.40 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is sourced from PubChem (CID 19160932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).