6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid

C19H20F3N3O3 — CID 162654467

IUPAC6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H20F3N3O3/c1-12-9-15(17(26)27)24-18(23-12)25-8-4-5-13(10-25)11-28-16-7-3-2-6-14(16)19(20,21)22/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,26,27)
InChIKeyPXAAMJAKNDKIDA-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.80
Rot. Bonds5

About 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162654467) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162654467
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H20F3N3O3/c1-12-9-15(17(26)27)24-18(23-12)25-8-4-5-13(10-25)11-28-16-7-3-2-6-14(16)19(20,21)22/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,26,27)
InChIKeyPXAAMJAKNDKIDA-UHFFFAOYSA-N
XLogP3.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 162654467) is 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is PXAAMJAKNDKIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-12-9-15(17(26)27)24-18(23-12)25-8-4-5-13(10-25)11-28-16-7-3-2-6-14(16)19(20,21)22/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,26,27).
What are the key properties of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162654467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).