5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one

C24H27F4N3O2 — CID 22386686

IUPAC5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
SMILESCN1CCC2(CC1)CNC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2Cc1ccc(F)cc1
InChIInChI=1S/C24H27F4N3O2/c1-30-12-10-23(11-13-30)16-29-22(32)31(21(23)14-17-2-6-19(25)7-3-17)15-18-4-8-20(9-5-18)33-24(26,27)28/h2-9,21H,10-16H2,1H3,(H,29,32)
InChIKeyXQCIRDKOYUDXMQ-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.57
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one

5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one (PubChem CID 22386686) has the molecular formula C24H27F4N3O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
PubChem CID22386686
Molecular FormulaC24H27F4N3O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
SMILESCN1CCC2(CC1)CNC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2Cc1ccc(F)cc1
InChIInChI=1S/C24H27F4N3O2/c1-30-12-10-23(11-13-30)16-29-22(32)31(21(23)14-17-2-6-19(25)7-3-17)15-18-4-8-20(9-5-18)33-24(26,27)28/h2-9,21H,10-16H2,1H3,(H,29,32)
InChIKeyXQCIRDKOYUDXMQ-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one (CID 22386686) is 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one is CN1CCC2(CC1)CNC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
The InChIKey is XQCIRDKOYUDXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O2/c1-30-12-10-23(11-13-30)16-29-22(32)31(21(23)14-17-2-6-19(25)7-3-17)15-18-4-8-20(9-5-18)33-24(26,27)28/h2-9,21H,10-16H2,1H3,(H,29,32).
What are the key properties of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one has a molecular weight of 465.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-9-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 22386686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).