N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C28H35F3N6O3 — CID 135332139

About N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332139) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• PubChem CID: 135332139
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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)cc3N3CC4CCC(C3)O4)CC2)n1
• InChI: InChI=1S/C28H35F3N6O3/c1-19(38)32-25-7-12-37(33-25)26(39)34-13-9-27(10-14-34)8-2-11-36(27)16-20-3-4-21(28(29,30)31)15-24(20)35-17-22-5-6-23(18-35)40-22/h3-4,7,12,15,22-23H,2,5-6,8-11,13-14,16-18H2,1H3,(H,32,33,38)
• InChIKey: SRCJDXYQDOXSIU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332139) is N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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)cc3N3CC4CCC(C3)O4)CC2)n1.

What is the InChIKey of N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The InChIKey is SRCJDXYQDOXSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-19(38)32-25-7-12-37(33-25)26(39)34-13-9-27(10-14-34)8-2-11-36(27)16-20-3-4-21(28(29,30)31)15-24(20)35-17-22-5-6-23(18-35)40-22/h3-4,7,12,15,22-23H,2,5-6,8-11,13-14,16-18H2,1H3,(H,32,33,38).

What are the key properties of N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

N-[1-[1-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 560.62 g/mol, XLogP of 4.33, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).