8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

C14H17F3N4O2 — CID 66700748

IUPAC8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESO=C(O)N1CCC2(CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-7-18-11(19-8-10)20-4-1-13(2-5-20)3-6-21(9-13)12(22)23/h7-8H,1-6,9H2,(H,22,23)
InChIKeyVANLBRZMLOGHHG-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.47
Rot. Bonds1

About 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (PubChem CID 66700748) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
PubChem CID66700748
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESO=C(O)N1CCC2(CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-7-18-11(19-8-10)20-4-1-13(2-5-20)3-6-21(9-13)12(22)23/h7-8H,1-6,9H2,(H,22,23)
InChIKeyVANLBRZMLOGHHG-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11142526, Example 67
CID 137533105
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 97385434
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 97449525
6-Methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742198
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
2-(Cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742471
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742472
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
N,N-dimethyl-2-[9-(5-methylpyrimidin-2-yl)-1,9-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742686
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118743208
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743209
2-(Cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744014

Frequently Asked Questions

What is the IUPAC name of 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (CID 66700748) is 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is O=C(O)N1CCC2(CCN(c3ncc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is VANLBRZMLOGHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)10-7-18-11(19-8-10)20-4-1-13(2-5-20)3-6-21(9-13)12(22)23/h7-8H,1-6,9H2,(H,22,23).
What are the key properties of 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 66700748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).