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

C29H37ClF3N3O3 — CID 44530086

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

N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530086) has the molecular formula C29H37ClF3N3O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44530086
• Molecular Formula: C29H37ClF3N3O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(CC3CCCCC3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36ClN3O.C2HF3O2/c28-26-13-9-22(10-14-26)19-29-27(32)25-11-7-24(8-12-25)21-31-16-4-15-30(17-18-31)20-23-5-2-1-3-6-23;3-2(4,5)1(6)7/h7-14,23H,1-6,15-21H2,(H,29,32);(H,6,7)
• InChIKey: UJMKUCDRSCYGAJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530086) is N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(CC3CCCCC3)CC2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is UJMKUCDRSCYGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O.C2HF3O2/c28-26-13-9-22(10-14-26)19-29-27(32)25-11-7-24(8-12-25)21-31-16-4-15-30(17-18-31)20-23-5-2-1-3-6-23;3-2(4,5)1(6)7/h7-14,23H,1-6,15-21H2,(H,29,32);(H,6,7).

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

N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.08 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).