4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C15H19F3N4O4 — CID 170429987

IUPAC4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1
InChIInChI=1S/C15H19F3N4O4/c16-15(17,18)11-7-19-13(21-12(11)26-10-3-6-25-8-10)20-9-1-4-22(5-2-9)14(23)24/h7,9-10H,1-6,8H2,(H,23,24)(H,19,20,21)/t10-/m0/s1
InChIKeyIJVVEUATRGPDCK-JTQLQIEISA-N
MW376.34 g/mol
LogP2.22
Rot. Bonds4

About 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 170429987) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID170429987
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1
InChIInChI=1S/C15H19F3N4O4/c16-15(17,18)11-7-19-13(21-12(11)26-10-3-6-25-8-10)20-9-1-4-22(5-2-9)14(23)24/h7,9-10H,1-6,8H2,(H,23,24)(H,19,20,21)/t10-/m0/s1
InChIKeyIJVVEUATRGPDCK-JTQLQIEISA-N
XLogP2.22
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952657
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444998
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164855022
(3R)-3-[(5-chloro-4-cyclopropyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175353031
N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 176586806
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 164533546
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444852
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 167090231
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090100
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168894142

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 170429987) is 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1.
What is the InChIKey of 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is IJVVEUATRGPDCK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F3N4O4/c16-15(17,18)11-7-19-13(21-12(11)26-10-3-6-25-8-10)20-9-1-4-22(5-2-9)14(23)24/h7,9-10H,1-6,8H2,(H,23,24)(H,19,20,21)/t10-/m0/s1.
What are the key properties of 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 376.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 170429987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).