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

C28H29ClF3N3O3 — CID 44524370

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

3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524370) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524370
• Molecular Formula: C28H29ClF3N3O3
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.18
• IUPAC Name: 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCCN(Cc2ccc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28ClN3O.C2HF3O2/c1-29-13-4-14-30(16-15-29)19-20-9-11-21(12-10-20)22-5-3-8-25(18-22)28-26(31)23-6-2-7-24(27)17-23;3-2(4,5)1(6)7/h2-3,5-12,17-18H,4,13-16,19H2,1H3,(H,28,31);(H,6,7)
• InChIKey: JCUPYTMJQSUMEY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524370) is 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CN1CCCN(Cc2ccc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is JCUPYTMJQSUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O.C2HF3O2/c1-29-13-4-14-30(16-15-29)19-20-9-11-21(12-10-20)22-5-3-8-25(18-22)28-26(31)23-6-2-7-24(27)17-23;3-2(4,5)1(6)7/h2-3,5-12,17-18H,4,13-16,19H2,1H3,(H,28,31);(H,6,7).

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

3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.01 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).