8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C24H28ClF3N4O3 — CID 69208685

About 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 69208685) has the molecular formula C24H28ClF3N4O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
• PubChem CID: 69208685
• Molecular Formula: C24H28ClF3N4O3
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.18
• IUPAC Name: 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
• SMILES: Cl.N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1
• InChI: InChI=1S/C24H27F3N4O3.ClH/c25-24(26,27)34-19-8-6-17(7-9-19)16-31-21(32)23(29-22(31)33)11-14-30(15-12-23)13-10-20(28)18-4-2-1-3-5-18;/h1-9,20H,10-16,28H2,(H,29,33);1H/t20-;/m0./s1
• InChIKey: WLYLSSMQANHBJL-BDQAORGHSA-N
• XLogP: 3.98
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

The IUPAC name of 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 69208685) is 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

What is the SMILES notation for 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

The canonical SMILES for 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is Cl.N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1.

What is the InChIKey of 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

The InChIKey is WLYLSSMQANHBJL-BDQAORGHSA-N. The full InChI is InChI=1S/C24H27F3N4O3.ClH/c25-24(26,27)34-19-8-6-17(7-9-19)16-31-21(32)23(29-22(31)33)11-14-30(15-12-23)13-10-20(28)18-4-2-1-3-5-18;/h1-9,20H,10-16,28H2,(H,29,33);1H/t20-;/m0./s1.

What are the key properties of 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 512.96 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-3-amino-3-phenylpropyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 69208685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).