8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

C15H18F3N3O2 — CID 66700967

IUPAC8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESO=C(O)N1CCC2(CCN(c3ccnc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-9-11(1-5-19-12)20-6-2-14(3-7-20)4-8-21(10-14)13(22)23/h1,5,9H,2-4,6-8,10H2,(H,22,23)
InChIKeyIKJKHCOTFCWTIW-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.07
Rot. Bonds1

About 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (PubChem CID 66700967) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
PubChem CID66700967
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESO=C(O)N1CCC2(CCN(c3ccnc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-9-11(1-5-19-12)20-6-2-14(3-7-20)4-8-21(10-14)13(22)23/h1,5,9H,2-4,6-8,10H2,(H,22,23)
InChIKeyIKJKHCOTFCWTIW-UHFFFAOYSA-N
XLogP3.07
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (CID 66700967) is 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is O=C(O)N1CCC2(CCN(c3ccnc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is IKJKHCOTFCWTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)12-9-11(1-5-19-12)20-6-2-14(3-7-20)4-8-21(10-14)13(22)23/h1,5,9H,2-4,6-8,10H2,(H,22,23).
What are the key properties of 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 66700967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).