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

C29H30ClF4N3O3 — CID 44525593

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

3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525593) has the molecular formula C29H30ClF4N3O3 and a molecular weight of 580.02 g/mol. Its IUPAC name is 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44525593
• Molecular Formula: C29H30ClF4N3O3
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCCN(Cc2cccc(-c3ccc(CNC(=O)c4cccc(Cl)c4)c(F)c3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29ClFN3O.C2HF3O2/c1-31-11-4-12-32(14-13-31)19-20-5-2-6-21(15-20)22-9-10-24(26(29)17-22)18-30-27(33)23-7-3-8-25(28)16-23;3-2(4,5)1(6)7/h2-3,5-10,15-17H,4,11-14,18-19H2,1H3,(H,30,33);(H,6,7)
• InChIKey: WYMDMQVNCPSAKJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44525593) is 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CN1CCCN(Cc2cccc(-c3ccc(CNC(=O)c4cccc(Cl)c4)c(F)c3)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is WYMDMQVNCPSAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O.C2HF3O2/c1-31-11-4-12-32(14-13-31)19-20-5-2-6-21(15-20)22-9-10-24(26(29)17-22)18-30-27(33)23-7-3-8-25(28)16-23;3-2(4,5)1(6)7/h2-3,5-10,15-17H,4,11-14,18-19H2,1H3,(H,30,33);(H,6,7).

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

3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.02 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).