butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate

C26H29F3N2O3 — CID 175932995

About butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate

butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 175932995) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 175932995
• Molecular Formula: C26H29F3N2O3
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.21
• IUPAC Name: butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CCCCOC(=O)N1CC2(CC2)C(NC(=O)C(F)(F)F)C1Cc1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C26H29F3N2O3/c1-2-3-14-34-24(33)31-17-25(12-13-25)22(30-23(32)26(27,28)29)21(31)16-18-8-7-11-20(15-18)19-9-5-4-6-10-19/h4-11,15,21-22H,2-3,12-14,16-17H2,1H3,(H,30,32)
• InChIKey: OAGGOMZZYZLWGW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate (CID 175932995) is butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate is CCCCOC(=O)N1CC2(CC2)C(NC(=O)C(F)(F)F)C1Cc1cccc(-c2ccccc2)c1.

What is the InChIKey of butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is OAGGOMZZYZLWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-2-3-14-34-24(33)31-17-25(12-13-25)22(30-23(32)26(27,28)29)21(31)16-18-8-7-11-20(15-18)19-9-5-4-6-10-19/h4-11,15,21-22H,2-3,12-14,16-17H2,1H3,(H,30,32).

What are the key properties of butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?

butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[(3-phenylphenyl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 175932995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).