2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H20F3N3O3 — CID 56909480

IUPAC2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1C(=O)O
InChIInChI=1S/C17H20F3N3O3/c1-11(24)23-10-16(8-13(23)15(25)26)4-6-22(7-5-16)14-3-2-12(9-21-14)17(18,19)20/h2-3,9,13H,4-8,10H2,1H3,(H,25,26)
InChIKeyMWEKCLIUYFPVCV-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.39
Rot. Bonds2

About 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56909480) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56909480
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1C(=O)O
InChIInChI=1S/C17H20F3N3O3/c1-11(24)23-10-16(8-13(23)15(25)26)4-6-22(7-5-16)14-3-2-12(9-21-14)17(18,19)20/h2-3,9,13H,4-8,10H2,1H3,(H,25,26)
InChIKeyMWEKCLIUYFPVCV-UHFFFAOYSA-N
XLogP2.39
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56909480) is 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MWEKCLIUYFPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-11(24)23-10-16(8-13(23)15(25)26)4-6-22(7-5-16)14-3-2-12(9-21-14)17(18,19)20/h2-3,9,13H,4-8,10H2,1H3,(H,25,26).
What are the key properties of 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 371.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-[5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56909480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).