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

C30H31F3N4O4 — CID 44524132

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

4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524132) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524132
• Molecular Formula: C30H31F3N4O4
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N4O2.C2HF3O2/c1-31-14-3-15-32(17-16-31)20-25-18-24(10-13-27(25)34-2)22-8-11-26(12-9-22)30-28(33)23-6-4-21(19-29)5-7-23;3-2(4,5)1(6)7/h4-13,18H,3,14-17,20H2,1-2H3,(H,30,33);(H,6,7)
• InChIKey: KQXNXRJRTYYOJQ-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 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524132) is 4-cyano-N-[4-[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 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is KQXNXRJRTYYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2.C2HF3O2/c1-31-14-3-15-32(17-16-31)20-25-18-24(10-13-27(25)34-2)22-8-11-26(12-9-22)30-28(33)23-6-4-21(19-29)5-7-23;3-2(4,5)1(6)7/h4-13,18H,3,14-17,20H2,1-2H3,(H,30,33);(H,6,7).

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

4-cyano-N-[4-[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 4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).