methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate

C24H32F3N3O3 — CID 76677805

About methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate

methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate (PubChem CID 76677805) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate
• PubChem CID: 76677805
• Molecular Formula: C24H32F3N3O3
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.24
• IUPAC Name: methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)c1ccc(N2CCCC3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H32F3N3O3/c1-28(22(32)33-2)18-9-10-20(19(15-18)24(25,26)27)29-13-6-11-23(16-29)12-14-30(21(23)31)17-7-4-3-5-8-17/h9-10,15,17H,3-8,11-14,16H2,1-2H3
• InChIKey: YKKQHBXGHVHGFF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate?

The IUPAC name of methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate (CID 76677805) is methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate?

The canonical SMILES for methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(N2CCCC3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1.

What is the InChIKey of methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate?

The InChIKey is YKKQHBXGHVHGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-28(22(32)33-2)18-9-10-20(19(15-18)24(25,26)27)29-13-6-11-23(16-29)12-14-30(21(23)31)17-7-4-3-5-8-17/h9-10,15,17H,3-8,11-14,16H2,1-2H3.

What are the key properties of methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate?

methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate has a molecular weight of 467.53 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 76677805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).