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

C14H17F3N4O2 — CID 175874433

IUPAC2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CCN(c1cnc(C(F)(F)F)nc1)C2
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)11-18-7-10(8-19-11)21-6-3-13(9-21)1-4-20(5-2-13)12(22)23/h7-8H,1-6,9H2,(H,22,23)
InChIKeyILOTUNDZPDMAFQ-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.47
Rot. Bonds1

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

2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 175874433) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
PubChem CID175874433
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CCN(c1cnc(C(F)(F)F)nc1)C2
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)11-18-7-10(8-19-11)21-6-3-13(9-21)1-4-20(5-2-13)12(22)23/h7-8H,1-6,9H2,(H,22,23)
InChIKeyILOTUNDZPDMAFQ-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid (CID 175874433) is 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CCN(c1cnc(C(F)(F)F)nc1)C2.
What is the InChIKey of 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is ILOTUNDZPDMAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)11-18-7-10(8-19-11)21-6-3-13(9-21)1-4-20(5-2-13)12(22)23/h7-8H,1-6,9H2,(H,22,23).
What are the key properties of 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-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 2-[2-(trifluoromethyl)pyrimidin-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 175874433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).