3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

C24H29ClF3N3O6 — CID 18349034

About 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18349034) has the molecular formula C24H29ClF3N3O6 and a molecular weight of 547.96 g/mol. Its IUPAC name is 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18349034
• Molecular Formula: C24H29ClF3N3O6
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CC(O)CO)C1CCCC1
• InChI: InChI=1S/C22H28ClN3O4.C2HF3O2/c23-17-11-16(22(29)26(14-20(28)15-27)19-3-1-2-4-19)12-21(13-17)30-10-9-25-18-5-7-24-8-6-18;3-2(4,5)1(6)7/h5-8,11-13,19-20,27-28H,1-4,9-10,14-15H2,(H,24,25);(H,6,7)
• InChIKey: MIYJUFYCYHHBLG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 132.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18349034) is 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CC(O)CO)C1CCCC1.

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

The InChIKey is MIYJUFYCYHHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4.C2HF3O2/c23-17-11-16(22(29)26(14-20(28)15-27)19-3-1-2-4-19)12-21(13-17)30-10-9-25-18-5-7-24-8-6-18;3-2(4,5)1(6)7/h5-8,11-13,19-20,27-28H,1-4,9-10,14-15H2,(H,24,25);(H,6,7).

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

3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18349034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).