N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide

C34H33FN4O5 — CID 177379290

About N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 177379290) has the molecular formula C34H33FN4O5 and a molecular weight of 596.66 g/mol. Its IUPAC name is N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 177379290
• Molecular Formula: C34H33FN4O5
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2CF)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C34H33FN4O5/c1-23(40)39-10-9-37-20-27-5-7-29(15-33(27)44-21-25-13-24(17-36)18-38-19-25)43-22-28-3-2-4-30(31(28)16-35)26-6-8-32-34(14-26)42-12-11-41-32/h2-8,13-15,18-19,37H,9-12,16,20-22H2,1H3,(H,39,40)
• InChIKey: SVEUSUPORVTTLL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 114.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide (CID 177379290) is N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2CF)cc1OCc1cncc(C#N)c1.

What is the InChIKey of N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The InChIKey is SVEUSUPORVTTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O5/c1-23(40)39-10-9-37-20-27-5-7-29(15-33(27)44-21-25-13-24(17-36)18-38-19-25)43-22-28-3-2-4-30(31(28)16-35)26-6-8-32-34(14-26)42-12-11-41-32/h2-8,13-15,18-19,37H,9-12,16,20-22H2,1H3,(H,39,40).

What are the key properties of N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 596.66 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(fluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 177379290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).