N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

C25H23ClF3N3O2 — CID 3809085

About N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide (PubChem CID 3809085) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• PubChem CID: 3809085
• Molecular Formula: C25H23ClF3N3O2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• SMILES: O=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(C(=O)Nc1c(Cl)cccc1C(F)(F)F)C2
• InChI: InChI=1S/C25H23ClF3N3O2/c26-20-8-4-7-19(25(27,28)29)22(20)30-23(34)32-16-13-24(17-32)11-14-31(15-12-24)21(33)10-9-18-5-2-1-3-6-18/h1-8H,11-17H2,(H,30,34)
• InChIKey: OXJJHEQHOOGCTG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide (CID 3809085) is N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide is O=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(C(=O)Nc1c(Cl)cccc1C(F)(F)F)C2.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide?

The InChIKey is OXJJHEQHOOGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-20-8-4-7-19(25(27,28)29)22(20)30-23(34)32-16-13-24(17-32)11-14-31(15-12-24)21(33)10-9-18-5-2-1-3-6-18/h1-8H,11-17H2,(H,30,34).

What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide?

N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide has a molecular weight of 489.93 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 3809085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).