1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C12H14F3N3O2 — CID 7017859

IUPAC1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-6-9(12(13,14)15)17-11(16-7)18-4-2-8(3-5-18)10(19)20/h6,8H,2-5H2,1H3,(H,19,20)
InChIKeyDNHULROXXDYNPF-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.10
Rot. Bonds2

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

1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 7017859) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID7017859
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-6-9(12(13,14)15)17-11(16-7)18-4-2-8(3-5-18)10(19)20/h6,8H,2-5H2,1H3,(H,19,20)
InChIKeyDNHULROXXDYNPF-UHFFFAOYSA-N
XLogP2.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 7017859) is 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc(C(F)(F)F)nc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is DNHULROXXDYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7-6-9(12(13,14)15)17-11(16-7)18-4-2-8(3-5-18)10(19)20/h6,8H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 7017859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).