[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate

C19H18F3N3O4 — CID 122267598

IUPAC[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H18F3N3O4/c1-12(26)28-14-6-4-13(5-7-14)17(27)25-10-2-3-15(11-25)29-18-23-9-8-16(24-18)19(20,21)22/h4-9,15H,2-3,10-11H2,1H3
InChIKeyAKQJHDOGGXCSHE-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.10
Rot. Bonds4

About [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate

[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate (PubChem CID 122267598) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate
PubChem CID122267598
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H18F3N3O4/c1-12(26)28-14-6-4-13(5-7-14)17(27)25-10-2-3-15(11-25)29-18-23-9-8-16(24-18)19(20,21)22/h4-9,15H,2-3,10-11H2,1H3
InChIKeyAKQJHDOGGXCSHE-UHFFFAOYSA-N
XLogP3.10
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267669
(6-ethoxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267643
1H-indol-6-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267583
(5-hydroxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267692
[4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]phenyl] acetate
CID 122260909
(2-methyl-1,3-thiazol-4-yl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267359
indolizin-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267617
(2-methylsulfanylphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267521
1H-imidazol-5-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267691
(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267530
4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
N-(3,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267746

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate (CID 122267598) is [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate?
The InChIKey is AKQJHDOGGXCSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-12(26)28-14-6-4-13(5-7-14)17(27)25-10-2-3-15(11-25)29-18-23-9-8-16(24-18)19(20,21)22/h4-9,15H,2-3,10-11H2,1H3.
What are the key properties of [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate?
[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate has a molecular weight of 409.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 122267598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).