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

C29H31ClF4N4O5 — CID 18349160

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

N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18349160) has the molecular formula C29H31ClF4N4O5 and a molecular weight of 627.04 g/mol. Its IUPAC name is N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18349160
• Molecular Formula: C29H31ClF4N4O5
• Molecular Weight: 627.04 g/mol
• Exact Mass: 626.19
• IUPAC Name: N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)CCCCCN(Cc1ccccc1F)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30ClFN4O3.C2HF3O2/c28-22-16-21(17-24(18-22)36-15-13-32-23-9-11-31-12-10-23)27(35)33(14-5-1-2-8-26(30)34)19-20-6-3-4-7-25(20)29;3-2(4,5)1(6)7/h3-4,6-7,9-12,16-18H,1-2,5,8,13-15,19H2,(H2,30,34)(H,31,32);(H,6,7)
• InChIKey: VGWLAFSCLHBQNN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.04
LogP ≤ 5	5.69
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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18349160) is N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is NC(=O)CCCCCN(Cc1ccccc1F)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-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is VGWLAFSCLHBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3.C2HF3O2/c28-22-16-21(17-24(18-22)36-15-13-32-23-9-11-31-12-10-23)27(35)33(14-5-1-2-8-26(30)34)19-20-6-3-4-7-25(20)29;3-2(4,5)1(6)7/h3-4,6-7,9-12,16-18H,1-2,5,8,13-15,19H2,(H2,30,34)(H,31,32);(H,6,7).

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

N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.04 g/mol, XLogP of 5.69, 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-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18349160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).