2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid

C14H18F3N3O3 — CID 66661115

IUPAC2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1(O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H18F3N3O3/c1-2-9(11(21)22)13(23)4-7-20(8-5-13)12-18-6-3-10(19-12)14(15,16)17/h3,6,9,23H,2,4-5,7-8H2,1H3,(H,21,22)
InChIKeyOBOSGEINRMGHER-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.94
Rot. Bonds4

About 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid

2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid (PubChem CID 66661115) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid
PubChem CID66661115
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1(O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H18F3N3O3/c1-2-9(11(21)22)13(23)4-7-20(8-5-13)12-18-6-3-10(19-12)14(15,16)17/h3,6,9,23H,2,4-5,7-8H2,1H3,(H,21,22)
InChIKeyOBOSGEINRMGHER-UHFFFAOYSA-N
XLogP1.94
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
The IUPAC name of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid (CID 66661115) is 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid is CCC(C(=O)O)C1(O)CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
The InChIKey is OBOSGEINRMGHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-2-9(11(21)22)13(23)4-7-20(8-5-13)12-18-6-3-10(19-12)14(15,16)17/h3,6,9,23H,2,4-5,7-8H2,1H3,(H,21,22).
What are the key properties of 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid?
2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid has a molecular weight of 333.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 66661115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).