(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid

C21H26FN3O3 — CID 164694232

IUPAC(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCCc1nc(C)cc(N2CC[C@@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)n1
InChIInChI=1S/C21H26FN3O3/c1-3-5-18-23-14(2)10-19(24-18)25-9-8-17(26)21(13-25,20(27)28)12-15-6-4-7-16(22)11-15/h4,6-7,10-11,17,26H,3,5,8-9,12-13H2,1-2H3,(H,27,28)/t17-,21-/m1/s1
InChIKeyFFWGLFOIQICRHI-DYESRHJHSA-N
MW387.46 g/mol
LogP2.76
Rot. Bonds6

About (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid

(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 164694232) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID164694232
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCCc1nc(C)cc(N2CC[C@@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)n1
InChIInChI=1S/C21H26FN3O3/c1-3-5-18-23-14(2)10-19(24-18)25-9-8-17(26)21(13-25,20(27)28)12-15-6-4-7-16(22)11-15/h4,6-7,10-11,17,26H,3,5,8-9,12-13H2,1-2H3,(H,27,28)/t17-,21-/m1/s1
InChIKeyFFWGLFOIQICRHI-DYESRHJHSA-N
XLogP2.76
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166614630
(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171711374
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 164698806
(3R,4R)-1-[6-(dimethylcarbamoyl)-2-pyridinyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 165426762
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
CID 164694461
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 163308663
(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 165419692

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 164694232) is (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid is CCCc1nc(C)cc(N2CC[C@@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)n1.
What is the InChIKey of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is FFWGLFOIQICRHI-DYESRHJHSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-3-5-18-23-14(2)10-19(24-18)25-9-8-17(26)21(13-25,20(27)28)12-15-6-4-7-16(22)11-15/h4,6-7,10-11,17,26H,3,5,8-9,12-13H2,1-2H3,(H,27,28)/t17-,21-/m1/s1.
What are the key properties of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164694232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).