2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C12H11ClF3N3O2 — CID 175435485

IUPAC2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESO=C(O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(Cl)n1)C2
InChIInChI=1S/C12H11ClF3N3O2/c13-10-17-7(12(14,15)16)1-8(18-10)19-4-11(5-19)2-6(3-11)9(20)21/h1,6H,2-5H2,(H,20,21)
InChIKeyLRPKLKMCHKGFHR-UHFFFAOYSA-N
MW321.69 g/mol
LogP2.45
Rot. Bonds2

About 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 175435485) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
PubChem CID175435485
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESO=C(O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(Cl)n1)C2
InChIInChI=1S/C12H11ClF3N3O2/c13-10-17-7(12(14,15)16)1-8(18-10)19-4-11(5-19)2-6(3-11)9(20)21/h1,6H,2-5H2,(H,20,21)
InChIKeyLRPKLKMCHKGFHR-UHFFFAOYSA-N
XLogP2.45
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 175435485) is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is O=C(O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(Cl)n1)C2.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is LRPKLKMCHKGFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c13-10-17-7(12(14,15)16)1-8(18-10)19-4-11(5-19)2-6(3-11)9(20)21/h1,6H,2-5H2,(H,20,21).
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 321.69 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 175435485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).