3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid

C13H16F3N3O2 — CID 64584681

IUPAC3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-6-17-12(18-10)19-7-1-2-9(8-19)3-4-11(20)21/h5-6,9H,1-4,7-8H2,(H,20,21)
InChIKeySEXZUFHZDSMHKK-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.58
Rot. Bonds4

About 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid

3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid (PubChem CID 64584681) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid
PubChem CID64584681
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-6-17-12(18-10)19-7-1-2-9(8-19)3-4-11(20)21/h5-6,9H,1-4,7-8H2,(H,20,21)
InChIKeySEXZUFHZDSMHKK-UHFFFAOYSA-N
XLogP2.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid (CID 64584681) is 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid?
The InChIKey is SEXZUFHZDSMHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-6-17-12(18-10)19-7-1-2-9(8-19)3-4-11(20)21/h5-6,9H,1-4,7-8H2,(H,20,21).
What are the key properties of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid?
3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 64584681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).