N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C26H33F3N6O2 — CID 135388433

About N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135388433) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• PubChem CID: 135388433
• Molecular Formula: C26H33F3N6O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• SMILES: CC(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)CC2)n1
• InChI: InChI=1S/C26H33F3N6O2/c1-19(36)30-23-6-12-35(31-23)24(37)34-14-8-25(9-15-34)7-13-32(18-25)17-20-4-5-21(33-10-2-3-11-33)16-22(20)26(27,28)29/h4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3,(H,30,31,36)
• InChIKey: JSGDUMHBRQOMLM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The IUPAC name of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135388433) is N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

What is the SMILES notation for N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The canonical SMILES for N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)CC2)n1.

What is the InChIKey of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The InChIKey is JSGDUMHBRQOMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-19(36)30-23-6-12-35(31-23)24(37)34-14-8-25(9-15-34)7-13-32(18-25)17-20-4-5-21(33-10-2-3-11-33)16-22(20)26(27,28)29/h4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3,(H,30,31,36).

What are the key properties of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 518.58 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).