N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

C16H23F6N5O4 — CID 155128789

About N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 155128789) has the molecular formula C16H23F6N5O4 and a molecular weight of 463.38 g/mol. Its IUPAC name is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
• PubChem CID: 155128789
• Molecular Formula: C16H23F6N5O4
• Molecular Weight: 463.38 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
• SMILES: COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(=O)COC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H23F6N5O4/c1-14(2,30-3)12(29)27-9(5-4-6-25-13(24)26-8-23)10(28)7-31-11(15(17,18)19)16(20,21)22/h9,11H,4-7H2,1-3H3,(H,27,29)(H3,24,25,26)
• InChIKey: RJFVCALQBSJAFV-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 138.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

The IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 155128789) is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

What is the SMILES notation for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

The canonical SMILES for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(=O)COC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

The InChIKey is RJFVCALQBSJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F6N5O4/c1-14(2,30-3)12(29)27-9(5-4-6-25-13(24)26-8-23)10(28)7-31-11(15(17,18)19)16(20,21)22/h9,11H,4-7H2,1-3H3,(H,27,29)(H3,24,25,26).

What are the key properties of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 463.38 g/mol, XLogP of 1.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155128789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).