1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one

C18H31F3N2O — CID 155474531

IUPAC1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one
SMILESCCCCC(CC(C)C(=O)N1CCC2(CCCNC2)C1)C(F)(F)F
InChIInChI=1S/C18H31F3N2O/c1-3-4-6-15(18(19,20)21)11-14(2)16(24)23-10-8-17(13-23)7-5-9-22-12-17/h14-15,22H,3-13H2,1-2H3
InChIKeyAIDUQYNMCLMACY-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.98
Rot. Bonds6

About 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one

1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one (PubChem CID 155474531) has the molecular formula C18H31F3N2O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one.

Molecular Properties

Compound Name1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one
PubChem CID155474531
Molecular FormulaC18H31F3N2O
Molecular Weight348.45 g/mol
Exact Mass348.24
IUPAC Name1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one
SMILESCCCCC(CC(C)C(=O)N1CCC2(CCCNC2)C1)C(F)(F)F
InChIInChI=1S/C18H31F3N2O/c1-3-4-6-15(18(19,20)21)11-14(2)16(24)23-10-8-17(13-23)7-5-9-22-12-17/h14-15,22H,3-13H2,1-2H3
InChIKeyAIDUQYNMCLMACY-UHFFFAOYSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one?
The IUPAC name of 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one (CID 155474531) is 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one.
What is the SMILES notation for 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one?
The canonical SMILES for 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one is CCCCC(CC(C)C(=O)N1CCC2(CCCNC2)C1)C(F)(F)F.
What is the InChIKey of 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one?
The InChIKey is AIDUQYNMCLMACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2O/c1-3-4-6-15(18(19,20)21)11-14(2)16(24)23-10-8-17(13-23)7-5-9-22-12-17/h14-15,22H,3-13H2,1-2H3.
What are the key properties of 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one?
1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9-diazaspiro[4.5]decan-2-yl)-2-methyl-4-(trifluoromethyl)octan-1-one is sourced from PubChem (CID 155474531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).