2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid

C17H23F3N4O2 — CID 175435582

IUPAC2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)C1CCN(c2cc(C(F)(F)F)nc(N3CCC3C)n2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-10-3-8-24(10)16-21-13(17(18,19)20)9-14(22-16)23-6-4-12(5-7-23)11(2)15(25)26/h9-12H,3-8H2,1-2H3,(H,25,26)
InChIKeyBYOFWVXHVZSEGH-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.03
Rot. Bonds4

About 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid

2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid (PubChem CID 175435582) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid
PubChem CID175435582
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)C1CCN(c2cc(C(F)(F)F)nc(N3CCC3C)n2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-10-3-8-24(10)16-21-13(17(18,19)20)9-14(22-16)23-6-4-12(5-7-23)11(2)15(25)26/h9-12H,3-8H2,1-2H3,(H,25,26)
InChIKeyBYOFWVXHVZSEGH-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid (CID 175435582) is 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid is CC(C(=O)O)C1CCN(c2cc(C(F)(F)F)nc(N3CCC3C)n2)CC1.
What is the InChIKey of 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid?
The InChIKey is BYOFWVXHVZSEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-10-3-8-24(10)16-21-13(17(18,19)20)9-14(22-16)23-6-4-12(5-7-23)11(2)15(25)26/h9-12H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid?
2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid has a molecular weight of 372.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 175435582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).