3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

C18H23F3N2O2 — CID 123913843

IUPAC3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCC1CC2(CCCCC2)C(=O)N1c1ccc(O[C@@H](C)C(F)(F)F)nc1
InChIInChI=1S/C18H23F3N2O2/c1-12-10-17(8-4-3-5-9-17)16(24)23(12)14-6-7-15(22-11-14)25-13(2)18(19,20)21/h6-7,11-13H,3-5,8-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyCHRKDHPFDKGRPG-ABLWVSNPSA-N
MW356.39 g/mol
LogP4.49
Rot. Bonds3

About 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 123913843) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
PubChem CID123913843
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCC1CC2(CCCCC2)C(=O)N1c1ccc(O[C@@H](C)C(F)(F)F)nc1
InChIInChI=1S/C18H23F3N2O2/c1-12-10-17(8-4-3-5-9-17)16(24)23(12)14-6-7-15(22-11-14)25-13(2)18(19,20)21/h6-7,11-13H,3-5,8-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyCHRKDHPFDKGRPG-ABLWVSNPSA-N
XLogP4.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 123913843) is 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is CC1CC2(CCCCC2)C(=O)N1c1ccc(O[C@@H](C)C(F)(F)F)nc1.
What is the InChIKey of 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is CHRKDHPFDKGRPG-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-12-10-17(8-4-3-5-9-17)16(24)23(12)14-6-7-15(22-11-14)25-13(2)18(19,20)21/h6-7,11-13H,3-5,8-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 356.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 123913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).