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

C24H32F3N3O3 — CID 76677805

IUPACmethyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(N2CCCC3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=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
InChIKeyYKKQHBXGHVHGFF-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.06
Rot. Bonds3

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 Namemethyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate
PubChem CID76677805
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Namemethyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(N2CCCC3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=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
InChIKeyYKKQHBXGHVHGFF-UHFFFAOYSA-N
XLogP5.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).