[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate

C22H23F3N4O2 — CID 95801736

IUPAC[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2CCC[C@@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-14-10-21-26-19(11-20(22(23,24)25)29(21)27-14)17-4-3-9-28(13-17)12-16-5-7-18(8-6-16)31-15(2)30/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m1/s1
InChIKeyPYAOHIZCGSZWLI-QGZVFWFLSA-N
MW432.45 g/mol
LogP4.36
Rot. Bonds4

About [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate

[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate (PubChem CID 95801736) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
PubChem CID95801736
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2CCC[C@@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-14-10-21-26-19(11-20(22(23,24)25)29(21)27-14)17-4-3-9-28(13-17)12-16-5-7-18(8-6-16)31-15(2)30/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m1/s1
InChIKeyPYAOHIZCGSZWLI-QGZVFWFLSA-N
XLogP4.36
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801779
8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
CID 95801734
[4-[[(3R)-3-[7-amino-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 92550770
2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801796
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220919
5-[(3S)-1-benzylpiperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 51584804
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960
N,N-dimethyl-5-[[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 110245112
5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238539
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate (CID 95801736) is [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(CN2CCC[C@@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1.
What is the InChIKey of [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate?
The InChIKey is PYAOHIZCGSZWLI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-14-10-21-26-19(11-20(22(23,24)25)29(21)27-14)17-4-3-9-28(13-17)12-16-5-7-18(8-6-16)31-15(2)30/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate?
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate has a molecular weight of 432.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 95801736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).