8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

C18H20F6N2O3 — CID 58230022

IUPAC8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESC[C@H](Oc1ccc(N2CCC3(CCC(O)(C(F)(F)F)CC3)C2=O)cn1)C(F)(F)F
InChIInChI=1S/C18H20F6N2O3/c1-11(17(19,20)21)29-13-3-2-12(10-25-13)26-9-8-15(14(26)27)4-6-16(28,7-5-15)18(22,23)24/h2-3,10-11,28H,4-9H2,1H3/t11-,15?,16?/m0/s1
InChIKeyDTDBSEMXUHBHDF-SOISORPOSA-N
MW426.36 g/mol
LogP4.00
Rot. Bonds3

About 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 58230022) has the molecular formula C18H20F6N2O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
PubChem CID58230022
Molecular FormulaC18H20F6N2O3
Molecular Weight426.36 g/mol
Exact Mass426.14
IUPAC Name8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESC[C@H](Oc1ccc(N2CCC3(CCC(O)(C(F)(F)F)CC3)C2=O)cn1)C(F)(F)F
InChIInChI=1S/C18H20F6N2O3/c1-11(17(19,20)21)29-13-3-2-12(10-25-13)26-9-8-15(14(26)27)4-6-16(28,7-5-15)18(22,23)24/h2-3,10-11,28H,4-9H2,1H3/t11-,15?,16?/m0/s1
InChIKeyDTDBSEMXUHBHDF-SOISORPOSA-N
XLogP4.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 58230022) is 8-hydroxy-8-(trifluoromethyl)-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 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is C[C@H](Oc1ccc(N2CCC3(CCC(O)(C(F)(F)F)CC3)C2=O)cn1)C(F)(F)F.
What is the InChIKey of 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is DTDBSEMXUHBHDF-SOISORPOSA-N. The full InChI is InChI=1S/C18H20F6N2O3/c1-11(17(19,20)21)29-13-3-2-12(10-25-13)26-9-8-15(14(26)27)4-6-16(28,7-5-15)18(22,23)24/h2-3,10-11,28H,4-9H2,1H3/t11-,15?,16?/m0/s1.
What are the key properties of 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 426.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58230022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).