3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid

C12H15F3N4O2 — CID 80997447

IUPAC3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(CN1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9(10(20)21)8-18-4-6-19(7-5-18)11-16-2-1-3-17-11/h1-3,9H,4-8H2,(H,20,21)
InChIKeySNQJXYZOEJPRPH-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.86
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid (PubChem CID 80997447) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
PubChem CID80997447
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(CN1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9(10(20)21)8-18-4-6-19(7-5-18)11-16-2-1-3-17-11/h1-3,9H,4-8H2,(H,20,21)
InChIKeySNQJXYZOEJPRPH-UHFFFAOYSA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103370541
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 112561188
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
2-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65496738
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 18069562

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid (CID 80997447) is 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid is O=C(O)C(CN1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid?
The InChIKey is SNQJXYZOEJPRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)9(10(20)21)8-18-4-6-19(7-5-18)11-16-2-1-3-17-11/h1-3,9H,4-8H2,(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80997447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).