N-methyl-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

C29H37F3N6O3 — CID 135332102

About N-methyl-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-methyl-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 135332102) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is N-methyl-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 Name: N-methyl-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: 135332102
• Molecular Formula: C29H37F3N6O3
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.29
• IUPAC Name: N-methyl-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
• SMILES: CC(=O)N(C)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4C5CCC4COC5)cc(C(F)(F)F)c3)CC2)n1
• InChI: InChI=1S/C29H37F3N6O3/c1-20(39)34(2)26-6-11-37(33-26)27(40)35-12-8-28(9-13-35)7-3-10-36(28)17-21-14-22(29(30,31)32)16-25(15-21)38-23-4-5-24(38)19-41-18-23/h6,11,14-16,23-24H,3-5,7-10,12-13,17-19H2,1-2H3
• InChIKey: OCPPPGMZFHRLDG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-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-methyl-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 135332102) is N-methyl-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-methyl-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-methyl-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)N(C)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4C5CCC4COC5)cc(C(F)(F)F)c3)CC2)n1.

What is the InChIKey of N-methyl-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 OCPPPGMZFHRLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O3/c1-20(39)34(2)26-6-11-37(33-26)27(40)35-12-8-28(9-13-35)7-3-10-36(28)17-21-14-22(29(30,31)32)16-25(15-21)38-23-4-5-24(38)19-41-18-23/h6,11,14-16,23-24H,3-5,7-10,12-13,17-19H2,1-2H3.

What are the key properties of N-methyl-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-methyl-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 574.65 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-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 135332102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).