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

C16H21F3N4O2 — CID 175435524

IUPAC(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC1CCN1c1nc(N2CCC(C(=O)O)C[C@@H]2C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O2/c1-9-3-5-23(9)15-20-12(16(17,18)19)8-13(21-15)22-6-4-11(14(24)25)7-10(22)2/h8-11H,3-7H2,1-2H3,(H,24,25)/t9?,10-,11?/m0/s1
InChIKeyJTUKVVISXFJDIJ-YVNMAJEFSA-N
MW358.36 g/mol
LogP2.78
Rot. Bonds3

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

(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 175435524) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID175435524
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC1CCN1c1nc(N2CCC(C(=O)O)C[C@@H]2C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O2/c1-9-3-5-23(9)15-20-12(16(17,18)19)8-13(21-15)22-6-4-11(14(24)25)7-10(22)2/h8-11H,3-7H2,1-2H3,(H,24,25)/t9?,10-,11?/m0/s1
InChIKeyJTUKVVISXFJDIJ-YVNMAJEFSA-N
XLogP2.78
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
CID 175435572
methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211858
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 156529504
methyl 2-[5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 175435457
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
1-(6-methoxy-2-methylpyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 106742528
[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
CID 166068951
1-(6-carbamoyl-2-pyridinyl)-2-methylpiperidine-4-carboxylic acid
CID 106742498
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 102549339
2-[(1R,5S)-3-[2-[(2R)-2-ethynylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 175435524) is (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is CC1CCN1c1nc(N2CCC(C(=O)O)C[C@@H]2C)cc(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is JTUKVVISXFJDIJ-YVNMAJEFSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-9-3-5-23(9)15-20-12(16(17,18)19)8-13(21-15)22-6-4-11(14(24)25)7-10(22)2/h8-11H,3-7H2,1-2H3,(H,24,25)/t9?,10-,11?/m0/s1.
What are the key properties of (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175435524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).