(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C22H26F3N3O3 — CID 122267669

IUPAC(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESCCCCCOc1ccc(C(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C22H26F3N3O3/c1-2-3-4-14-30-17-9-7-16(8-10-17)20(29)28-13-5-6-18(15-28)31-21-26-12-11-19(27-21)22(23,24)25/h7-12,18H,2-6,13-15H2,1H3
InChIKeyPUMXBUVBCGJVKF-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.75
Rot. Bonds8

About (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 122267669) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID122267669
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESCCCCCOc1ccc(C(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C22H26F3N3O3/c1-2-3-4-14-30-17-9-7-16(8-10-17)20(29)28-13-5-6-18(15-28)31-21-26-12-11-19(27-21)22(23,24)25/h7-12,18H,2-6,13-15H2,1H3
InChIKeyPUMXBUVBCGJVKF-UHFFFAOYSA-N
XLogP4.75
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate
CID 122267598
(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-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
(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
3-cyclopentyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267406
1H-imidazol-5-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267691
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267530

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 122267669) is (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is CCCCCOc1ccc(C(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is PUMXBUVBCGJVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-2-3-4-14-30-17-9-7-16(8-10-17)20(29)28-13-5-6-18(15-28)31-21-26-12-11-19(27-21)22(23,24)25/h7-12,18H,2-6,13-15H2,1H3.
What are the key properties of (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
(4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 437.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122267669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).