4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid

C19H21F3N4O4 — CID 90101021

IUPAC4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCc1ncc(C(O)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C19H21F3N4O4/c1-11-23-9-13(17(24-11)12-5-7-26(8-6-12)18(28)29)14(27)10-30-16-4-2-3-15(25-16)19(20,21)22/h2-4,9,12,14,27H,5-8,10H2,1H3,(H,28,29)
InChIKeyPFZWXBJKGZUICY-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.17
Rot. Bonds5

About 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid

4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 90101021) has the molecular formula C19H21F3N4O4 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
PubChem CID90101021
Molecular FormulaC19H21F3N4O4
Molecular Weight426.40 g/mol
Exact Mass426.15
IUPAC Name4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCc1ncc(C(O)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C19H21F3N4O4/c1-11-23-9-13(17(24-11)12-5-7-26(8-6-12)18(28)29)14(27)10-30-16-4-2-3-15(25-16)19(20,21)22/h2-4,9,12,14,27H,5-8,10H2,1H3,(H,28,29)
InChIKeyPFZWXBJKGZUICY-UHFFFAOYSA-N
XLogP3.17
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid (CID 90101021) is 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid is Cc1ncc(C(O)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is PFZWXBJKGZUICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4/c1-11-23-9-13(17(24-11)12-5-7-26(8-6-12)18(28)29)14(27)10-30-16-4-2-3-15(25-16)19(20,21)22/h2-4,9,12,14,27H,5-8,10H2,1H3,(H,28,29).
What are the key properties of 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 426.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90101021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).