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

C28H36F3N7O3 — CID 135332146

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

N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332146) has the molecular formula C28H36F3N7O3 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• PubChem CID: 135332146
• Molecular Formula: C28H36F3N7O3
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• SMILES: CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCN(C(C)=O)CC3)CC2)n1
• InChI: InChI=1S/C28H36F3N7O3/c1-20(39)32-25-6-11-38(33-25)26(41)36-12-8-27(9-13-36)7-3-10-37(27)19-22-4-5-23(28(29,30)31)18-24(22)35-16-14-34(15-17-35)21(2)40/h4-6,11,18H,3,7-10,12-17,19H2,1-2H3,(H,32,33,39)
• InChIKey: KSABACBQKUFVIR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 94.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332146) is N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

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

The canonical SMILES for N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCN(C(C)=O)CC3)CC2)n1.

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

The InChIKey is KSABACBQKUFVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7O3/c1-20(39)32-25-6-11-38(33-25)26(41)36-12-8-27(9-13-36)7-3-10-37(27)19-22-4-5-23(28(29,30)31)18-24(22)35-16-14-34(15-17-35)21(2)40/h4-6,11,18H,3,7-10,12-17,19H2,1-2H3,(H,32,33,39).

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

N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 575.64 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).