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

C12H14F3N3O2 — CID 42552259

IUPAC(3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(N2CCC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-5-9(12(13,14)15)17-11(16-7)18-4-2-3-8(6-18)10(19)20/h5,8H,2-4,6H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyJLQPCZURQYDUQL-QMMMGPOBSA-N
MW289.26 g/mol
LogP2.10
Rot. Bonds2

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

(3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 42552259) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID42552259
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name(3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(N2CCC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-5-9(12(13,14)15)17-11(16-7)18-4-2-3-8(6-18)10(19)20/h5,8H,2-4,6H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyJLQPCZURQYDUQL-QMMMGPOBSA-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 (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 42552259) is (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is Cc1cc(C(F)(F)F)nc(N2CCC[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is JLQPCZURQYDUQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7-5-9(12(13,14)15)17-11(16-7)18-4-2-3-8(6-18)10(19)20/h5,8H,2-4,6H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-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 (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 42552259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).