1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)

C24H27F6N5O5 — CID 171932487

About 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)

1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171932487) has the molecular formula C24H27F6N5O5 and a molecular weight of 579.50 g/mol. Its IUPAC name is 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171932487
• Molecular Formula: C24H27F6N5O5
• Molecular Weight: 579.50 g/mol
• Exact Mass: 579.19
• IUPAC Name: 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)NCCCC[C@H](N)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N5O.2C2HF3O2/c1-22-20(26)23-11-5-4-8-17(21)19-24-13-18(25-19)16-10-9-14-6-2-3-7-15(14)12-16;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,12-13,17H,4-5,8,11,21H2,1H3,(H,24,25)(H2,22,23,26);2*(H,6,7)/t17-;;/m0../s1
• InChIKey: VYEWKPCJVJTLIL-RMRYJAPISA-N
• XLogP: 4.60
• TPSA: 170.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid) (CID 171932487) is 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid) is CNC(=O)NCCCC[C@H](N)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VYEWKPCJVJTLIL-RMRYJAPISA-N. The full InChI is InChI=1S/C20H25N5O.2C2HF3O2/c1-22-20(26)23-11-5-4-8-17(21)19-24-13-18(25-19)16-10-9-14-6-2-3-7-15(14)12-16;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,12-13,17H,4-5,8,11,21H2,1H3,(H,24,25)(H2,22,23,26);2*(H,6,7)/t17-;;/m0../s1.

What are the key properties of 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid)?

1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171932487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).