4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C13H16F3N3O3 — CID 56872070

IUPAC4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(O)CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)3-1-9-2-6-17-11(18-9)19-7-4-12(22,5-8-19)10(20)21/h2,6,22H,1,3-5,7-8H2,(H,20,21)
InChIKeyZCHYFQSSGCWOLZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.39
Rot. Bonds4

About 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 56872070) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID56872070
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(O)CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)3-1-9-2-6-17-11(18-9)19-7-4-12(22,5-8-19)10(20)21/h2,6,22H,1,3-5,7-8H2,(H,20,21)
InChIKeyZCHYFQSSGCWOLZ-UHFFFAOYSA-N
XLogP1.39
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 95548875
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56865012
2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 95553696
1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 168975181
(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 95444971
(3S,4R)-3-methoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-amine
CID 56869576
[1-[4-(hydroxymethyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 155045808
4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride
CID 154885290
methyl 2-[(3S)-3-methyl-2-oxo-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]acetate
CID 95539511
1-(2-piperidin-1-ylpyrimidin-4-yl)propan-2-one
CID 83888888
1-[4-(4-ethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 138460359
4-methyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63124110

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 56872070) is 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1(O)CCN(c2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ZCHYFQSSGCWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)3-1-9-2-6-17-11(18-9)19-7-4-12(22,5-8-19)10(20)21/h2,6,22H,1,3-5,7-8H2,(H,20,21).
What are the key properties of 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56872070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).