4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H26F3N3O4 — CID 44524310

About 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524310) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524310
• Molecular Formula: C28H26F3N3O4
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• IUPAC Name: 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25N3O2.C2HF3O2/c1-31-25-12-11-22(15-23(25)18-29-13-2-3-14-29)21-5-4-6-24(16-21)28-26(30)20-9-7-19(17-27)8-10-20;3-2(4,5)1(6)7/h4-12,15-16H,2-3,13-14,18H2,1H3,(H,28,30);(H,6,7)
• InChIKey: WIMYGRXEQBEMJI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524310) is 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WIMYGRXEQBEMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.C2HF3O2/c1-31-25-12-11-22(15-23(25)18-29-13-2-3-14-29)21-5-4-6-24(16-21)28-26(30)20-9-7-19(17-27)8-10-20;3-2(4,5)1(6)7/h4-12,15-16H,2-3,13-14,18H2,1H3,(H,28,30);(H,6,7).

What are the key properties of 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).