N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

C26H34ClF3N4O5 — CID 18349019

About N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18349019) has the molecular formula C26H34ClF3N4O5 and a molecular weight of 575.03 g/mol. Its IUPAC name is N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18349019
• Molecular Formula: C26H34ClF3N4O5
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.22
• IUPAC Name: N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CN(CCCCCC(N)=O)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33ClN4O3.C2HF3O2/c1-18(2)17-29(12-5-3-4-6-23(26)30)24(31)19-14-20(25)16-22(15-19)32-13-11-28-21-7-9-27-10-8-21;3-2(4,5)1(6)7/h7-10,14-16,18H,3-6,11-13,17H2,1-2H3,(H2,26,30)(H,27,28);(H,6,7)
• InChIKey: MEFXAXMIMCLEPC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18349019) is N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is CC(C)CN(CCCCCC(N)=O)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MEFXAXMIMCLEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3.C2HF3O2/c1-18(2)17-29(12-5-3-4-6-23(26)30)24(31)19-14-20(25)16-22(15-19)32-13-11-28-21-7-9-27-10-8-21;3-2(4,5)1(6)7/h7-10,14-16,18H,3-6,11-13,17H2,1-2H3,(H2,26,30)(H,27,28);(H,6,7).

What are the key properties of N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?

N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.03 g/mol, XLogP of 5.00, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18349019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).