3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C26H24F3N3O3 — CID 44524386

About 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524386) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524386
• Molecular Formula: C26H24F3N3O3
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)NCc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23N3O.C2HF3O2/c1-17(2)26-16-18-9-11-20(12-10-18)21-6-4-8-23(14-21)27-24(28)22-7-3-5-19(13-22)15-25;3-2(4,5)1(6)7/h3-14,17,26H,16H2,1-2H3,(H,27,28);(H,6,7)
• InChIKey: YEOIUVAEVNPJIF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524386) is 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is YEOIUVAEVNPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O.C2HF3O2/c1-17(2)26-16-18-9-11-20(12-10-18)21-6-4-8-23(14-21)27-24(28)22-7-3-5-19(13-22)15-25;3-2(4,5)1(6)7/h3-14,17,26H,16H2,1-2H3,(H,27,28);(H,6,7).

What are the key properties of 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).