N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide

C24H30F3N3O4S — CID 89236161

About N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide

N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide (PubChem CID 89236161) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
• PubChem CID: 89236161
• Molecular Formula: C24H30F3N3O4S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C2(CCC2)C1
• InChI: InChI=1S/C24H30F3N3O4S/c1-2-21(31)28-19-7-14-30(23(16-19)10-4-11-23)35(33,34)20-8-12-29(13-9-20)22(32)17-5-3-6-18(15-17)24(25,26)27/h2-3,5-6,15,19-20H,1,4,7-14,16H2,(H,28,31)
• InChIKey: KBVGJXYIQDSIIZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?

The IUPAC name of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide (CID 89236161) is N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?

The canonical SMILES for N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide is C=CC(=O)NC1CCN(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C2(CCC2)C1.

What is the InChIKey of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?

The InChIKey is KBVGJXYIQDSIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-2-21(31)28-19-7-14-30(23(16-19)10-4-11-23)35(33,34)20-8-12-29(13-9-20)22(32)17-5-3-6-18(15-17)24(25,26)27/h2-3,5-6,15,19-20H,1,4,7-14,16H2,(H,28,31).

What are the key properties of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?

N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide has a molecular weight of 513.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide is sourced from PubChem (CID 89236161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).