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

C29H37F4N3O3 — CID 44529401

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

3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529401) has the molecular formula C29H37F4N3O3 and a molecular weight of 551.63 g/mol. Its IUPAC name is 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44529401
• Molecular Formula: C29H37F4N3O3
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.28
• IUPAC Name: 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36FN3O.C2HF3O2/c1-21-11-12-25(18-26(21)28)29-27(32)24-10-5-9-23(17-24)20-31-14-6-13-30(15-16-31)19-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h5,9-12,17-18,22H,2-4,6-8,13-16,19-20H2,1H3,(H,29,32);(H,6,7)
• InChIKey: ORHSNOJUCAISFX-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44529401) is 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1F.O=C(O)C(F)(F)F.

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

The InChIKey is ORHSNOJUCAISFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O.C2HF3O2/c1-21-11-12-25(18-26(21)28)29-27(32)24-10-5-9-23(17-24)20-31-14-6-13-30(15-16-31)19-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h5,9-12,17-18,22H,2-4,6-8,13-16,19-20H2,1H3,(H,29,32);(H,6,7).

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

3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).