4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C15H19F3N4O4 — CID 67954525

IUPAC4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(CN3CC(O)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O4/c16-15(17,18)13-19-9(6-21-7-10(23)8-21)5-12(20-13)26-11-1-3-22(4-2-11)14(24)25/h5,10-11,23H,1-4,6-8H2,(H,24,25)
InChIKeySIVXIWUZYGRZKF-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.19
Rot. Bonds4

About 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67954525) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID67954525
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(CN3CC(O)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O4/c16-15(17,18)13-19-9(6-21-7-10(23)8-21)5-12(20-13)26-11-1-3-22(4-2-11)14(24)25/h5,10-11,23H,1-4,6-8H2,(H,24,25)
InChIKeySIVXIWUZYGRZKF-UHFFFAOYSA-N
XLogP1.19
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 67954525) is 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cc(CN3CC(O)C3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is SIVXIWUZYGRZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4/c16-15(17,18)13-19-9(6-21-7-10(23)8-21)5-12(20-13)26-11-1-3-22(4-2-11)14(24)25/h5,10-11,23H,1-4,6-8H2,(H,24,25).
What are the key properties of 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 376.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3-hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67954525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).