(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol

C18H22FN3O2 — CID 110146610

IUPAC(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESCc1ncc(CN2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1
InChIInChI=1S/C18H22FN3O2/c1-13-20-9-14(10-21-13)11-22-7-6-18(2,23)17(12-22)24-16-5-3-4-15(19)8-16/h3-5,8-10,17,23H,6-7,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyWJXQTZLYCCMURI-QZTJIDSGSA-N
MW331.39 g/mol
LogP2.33
Rot. Bonds4

About (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol

(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol (PubChem CID 110146610) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol
PubChem CID110146610
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESCc1ncc(CN2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1
InChIInChI=1S/C18H22FN3O2/c1-13-20-9-14(10-21-13)11-22-7-6-18(2,23)17(12-22)24-16-5-3-4-15(19)8-16/h3-5,8-10,17,23H,6-7,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyWJXQTZLYCCMURI-QZTJIDSGSA-N
XLogP2.33
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol?
The IUPAC name of (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol (CID 110146610) is (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol is Cc1ncc(CN2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1.
What is the InChIKey of (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol?
The InChIKey is WJXQTZLYCCMURI-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-20-9-14(10-21-13)11-22-7-6-18(2,23)17(12-22)24-16-5-3-4-15(19)8-16/h3-5,8-10,17,23H,6-7,11-12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol?
(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol has a molecular weight of 331.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 110146610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).