N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C30H36F3N3O3 — CID 44536806

About N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536806) has the molecular formula C30H36F3N3O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536806
• Molecular Formula: C30H36F3N3O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCCN1CCCN(Cc2cccc(NC(=O)c3ccc4ccccc4c3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N3O.C2HF3O2/c1-2-3-6-15-30-16-8-17-31(19-18-30)22-23-9-7-12-27(20-23)29-28(32)26-14-13-24-10-4-5-11-25(24)21-26;3-2(4,5)1(6)7/h4-5,7,9-14,20-21H,2-3,6,8,15-19,22H2,1H3,(H,29,32);(H,6,7)
• InChIKey: NRYJDLHZDLVQEE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44536806) is N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is CCCCCN1CCCN(Cc2cccc(NC(=O)c3ccc4ccccc4c3)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is NRYJDLHZDLVQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O.C2HF3O2/c1-2-3-6-15-30-16-8-17-31(19-18-30)22-23-9-7-12-27(20-23)29-28(32)26-14-13-24-10-4-5-11-25(24)21-26;3-2(4,5)1(6)7/h4-5,7,9-14,20-21H,2-3,6,8,15-19,22H2,1H3,(H,29,32);(H,6,7).

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

N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.63 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).