N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C28H35F3N6O3 — CID 135332188

IUPACN-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4C5CCC4COC5)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C28H35F3N6O3/c1-19(38)32-25-5-10-36(33-25)26(39)34-11-7-27(8-12-34)6-2-9-35(27)16-20-13-21(28(29,30)31)15-24(14-20)37-22-3-4-23(37)18-40-17-22/h5,10,13-15,22-23H,2-4,6-9,11-12,16-18H2,1H3,(H,32,33,38)
InChIKeyONCOLKREPRPKJM-UHFFFAOYSA-N
MW560.62 g/mol
LogP4.33
Rot. Bonds4

About N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332188) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332188
Molecular FormulaC28H35F3N6O3
Molecular Weight560.62 g/mol
Exact Mass560.27
IUPAC NameN-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4C5CCC4COC5)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C28H35F3N6O3/c1-19(38)32-25-5-10-36(33-25)26(39)34-11-7-27(8-12-34)6-2-9-35(27)16-20-13-21(28(29,30)31)15-24(14-20)37-22-3-4-23(37)18-40-17-22/h5,10,13-15,22-23H,2-4,6-9,11-12,16-18H2,1H3,(H,32,33,38)
InChIKeyONCOLKREPRPKJM-UHFFFAOYSA-N
XLogP4.33
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332188) is N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4C5CCC4COC5)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is ONCOLKREPRPKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-19(38)32-25-5-10-36(33-25)26(39)34-11-7-27(8-12-34)6-2-9-35(27)16-20-13-21(28(29,30)31)15-24(14-20)37-22-3-4-23(37)18-40-17-22/h5,10,13-15,22-23H,2-4,6-9,11-12,16-18H2,1H3,(H,32,33,38).
What are the key properties of N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(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-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).