N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C20H14Cl2F7N3O2 — CID 17310964

About N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 17310964) has the molecular formula C20H14Cl2F7N3O2 and a molecular weight of 532.24 g/mol. Its IUPAC name is N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

• Compound Name: N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
• PubChem CID: 17310964
• Molecular Formula: C20H14Cl2F7N3O2
• Molecular Weight: 532.24 g/mol
• Exact Mass: 531.04
• IUPAC Name: N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
• SMILES: C/C(=N\NC(=O)Cc1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C20H14Cl2F7N3O2/c1-10(31-32-16(33)8-11-5-6-14(21)15(22)7-11)12-3-2-4-13(9-12)30-17(34)18(23,24)19(25,26)20(27,28)29/h2-7,9H,8H2,1H3,(H,30,34)(H,32,33)/b31-10+
• InChIKey: JBCKNKXXPDFVDE-VNTWQREPSA-N
• XLogP: 5.85
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.24
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?

The IUPAC name of N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 17310964) is N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

What is the SMILES notation for N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?

The canonical SMILES for N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide is C/C(=N\NC(=O)Cc1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?

The InChIKey is JBCKNKXXPDFVDE-VNTWQREPSA-N. The full InChI is InChI=1S/C20H14Cl2F7N3O2/c1-10(31-32-16(33)8-11-5-6-14(21)15(22)7-11)12-3-2-4-13(9-12)30-17(34)18(23,24)19(25,26)20(27,28)29/h2-7,9H,8H2,1H3,(H,30,34)(H,32,33)/b31-10+.

What are the key properties of N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?

N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 532.24 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 17310964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).