3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C30H31F3N4O4 — CID 44524330

About 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524330) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524330
• Molecular Formula: C30H31F3N4O4
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.23
• IUPAC Name: 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N4O2.C2HF3O2/c1-31-12-5-13-32(15-14-31)20-25-17-23(10-11-27(25)34-2)22-7-4-9-26(18-22)30-28(33)24-8-3-6-21(16-24)19-29;3-2(4,5)1(6)7/h3-4,6-11,16-18H,5,12-15,20H2,1-2H3,(H,30,33);(H,6,7)
• InChIKey: MTHYXZIPQCGMLV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524330) is 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is MTHYXZIPQCGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2.C2HF3O2/c1-31-12-5-13-32(15-14-31)20-25-17-23(10-11-27(25)34-2)22-7-4-9-26(18-22)30-28(33)24-8-3-6-21(16-24)19-29;3-2(4,5)1(6)7/h3-4,6-11,16-18H,5,12-15,20H2,1-2H3,(H,30,33);(H,6,7).

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

3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).