tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide

C76H78F6N12O12 — CID 164983994

About tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide

tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide (PubChem CID 164983994) has the molecular formula C76H78F6N12O12 and a molecular weight of 1465.52 g/mol. Its IUPAC name is tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide.

Molecular Properties

• Compound Name: tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
• PubChem CID: 164983994
• Molecular Formula: C76H78F6N12O12
• Molecular Weight: 1465.52 g/mol
• Exact Mass: 1464.58
• IUPAC Name: tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
• SMILES: Cc1ccc(C(C(=O)NCCc2cccnc2)N(CCc2cccnc2)C(=O)C(F)(F)F)cc1.Cc1ccc(C(NCCc2cccnc2)C(=O)NCCc2cccnc2)cc1.Cc1ccc(C=O)cc1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[C-]#[N+]CCc1cccnc1
• InChI: InChI=1S/C25H25F3N4O2.C23H26N4O.C8H8N2.C8H8O.C7H10N2.C2HF3O2.3CO2/c1-18-6-8-21(9-7-18)22(23(33)31-14-10-19-4-2-12-29-16-19)32(24(34)25(26,27)28)15-11-20-5-3-13-30-17-20;1-18-6-8-21(9-7-18)22(26-14-10-19-4-2-12-24-16-19)23(28)27-15-11-20-5-3-13-25-17-20;1-9-6-4-8-3-2-5-10-7-8;1-7-2-4-8(6-9)5-3-7;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;3*2-1-3/h2-9,12-13,16-17,22H,10-11,14-15H2,1H3,(H,31,33);2-9,12-13,16-17,22,26H,10-11,14-15H2,1H3,(H,27,28);2-3,5,7H,4,6H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7)
• InChIKey: JLCOKCNRARHDNO-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 355.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.52
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?

The IUPAC name of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide (CID 164983994) is tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide.

What is the SMILES notation for tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?

The canonical SMILES for tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide is Cc1ccc(C(C(=O)NCCc2cccnc2)N(CCc2cccnc2)C(=O)C(F)(F)F)cc1.Cc1ccc(C(NCCc2cccnc2)C(=O)NCCc2cccnc2)cc1.Cc1ccc(C=O)cc1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[C-]#[N+]CCc1cccnc1.

What is the InChIKey of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?

The InChIKey is JLCOKCNRARHDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2.C23H26N4O.C8H8N2.C8H8O.C7H10N2.C2HF3O2.3CO2/c1-18-6-8-21(9-7-18)22(23(33)31-14-10-19-4-2-12-29-16-19)32(24(34)25(26,27)28)15-11-20-5-3-13-30-17-20;1-18-6-8-21(9-7-18)22(26-14-10-19-4-2-12-24-16-19)23(28)27-15-11-20-5-3-13-25-17-20;1-9-6-4-8-3-2-5-10-7-8;1-7-2-4-8(6-9)5-3-7;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;3*2-1-3/h2-9,12-13,16-17,22H,10-11,14-15H2,1H3,(H,31,33);2-9,12-13,16-17,22,26H,10-11,14-15H2,1H3,(H,27,28);2-3,5,7H,4,6H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;.

What are the key properties of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?

tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide has a molecular weight of 1465.52 g/mol, XLogP of 9.65, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 164983994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).