4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide

C70H72F6N12O9 — CID 164988506

About 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide

4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 164988506) has the molecular formula C70H72F6N12O9 and a molecular weight of 1339.41 g/mol. Its IUPAC name is 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide
• PubChem CID: 164988506
• Molecular Formula: C70H72F6N12O9
• Molecular Weight: 1339.41 g/mol
• Exact Mass: 1338.54
• IUPAC Name: 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide
• SMILES: NCCc1ccncc1.O=C(NCCc1ccncc1)C(NCCc1ccncc1)c1ccc(O)cc1.O=C(NCCc1ccncc1)C(c1ccc(O)cc1)N(CCc1ccncc1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1ccc(O)cc1.[C-]#[N+]CCc1ccncc1
• InChI: InChI=1S/C24H23F3N4O3.C22H24N4O2.C8H8N2.C7H10N2.C7H6O2.C2HF3O2/c25-24(26,27)23(34)31(16-10-18-7-13-29-14-8-18)21(19-1-3-20(32)4-2-19)22(33)30-15-9-17-5-11-28-12-6-17;27-20-3-1-19(2-4-20)21(25-15-9-17-5-11-23-12-6-17)22(28)26-16-10-18-7-13-24-14-8-18;1-9-5-2-8-3-6-10-7-4-8;8-4-1-7-2-5-9-6-3-7;8-5-6-1-3-7(9)4-2-6;3-2(4,5)1(6)7/h1-8,11-14,21,32H,9-10,15-16H2,(H,30,33);1-8,11-14,21,25,27H,9-10,15-16H2,(H,26,28);3-4,6-7H,2,5H2;2-3,5-6H,1,4,8H2;1-5,9H;(H,6,7)
• InChIKey: IUJTYVFXMBDNTF-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 313.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.41
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide?

The IUPAC name of 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide (CID 164988506) is 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide.

What is the SMILES notation for 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide?

The canonical SMILES for 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide is NCCc1ccncc1.O=C(NCCc1ccncc1)C(NCCc1ccncc1)c1ccc(O)cc1.O=C(NCCc1ccncc1)C(c1ccc(O)cc1)N(CCc1ccncc1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1ccc(O)cc1.[C-]#[N+]CCc1ccncc1.

What is the InChIKey of 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide?

The InChIKey is IUJTYVFXMBDNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3.C22H24N4O2.C8H8N2.C7H10N2.C7H6O2.C2HF3O2/c25-24(26,27)23(34)31(16-10-18-7-13-29-14-8-18)21(19-1-3-20(32)4-2-19)22(33)30-15-9-17-5-11-28-12-6-17;27-20-3-1-19(2-4-20)21(25-15-9-17-5-11-23-12-6-17)22(28)26-16-10-18-7-13-24-14-8-18;1-9-5-2-8-3-6-10-7-4-8;8-4-1-7-2-5-9-6-3-7;8-5-6-1-3-7(9)4-2-6;3-2(4,5)1(6)7/h1-8,11-14,21,32H,9-10,15-16H2,(H,30,33);1-8,11-14,21,25,27H,9-10,15-16H2,(H,26,28);3-4,6-7H,2,5H2;2-3,5-6H,1,4,8H2;1-5,9H;(H,6,7).

What are the key properties of 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide?

4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 1339.41 g/mol, XLogP of 9.59, 23 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxybenzaldehyde;2-(4-hydroxyphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 164988506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).