(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol

C17H22FN3O2 — CID 110145941

IUPAC(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol
SMILESCn1cnc(CN2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)c1
InChIInChI=1S/C17H22FN3O2/c1-17(22)6-7-21(10-14-9-20(2)12-19-14)11-16(17)23-15-5-3-4-13(18)8-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyOOVZBNYQMKUERY-IRXDYDNUSA-N
MW319.38 g/mol
LogP1.96
Rot. Bonds4

About (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol

(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol (PubChem CID 110145941) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol
PubChem CID110145941
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol
SMILESCn1cnc(CN2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)c1
InChIInChI=1S/C17H22FN3O2/c1-17(22)6-7-21(10-14-9-20(2)12-19-14)11-16(17)23-15-5-3-4-13(18)8-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyOOVZBNYQMKUERY-IRXDYDNUSA-N
XLogP1.96
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol?
The IUPAC name of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol (CID 110145941) is (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol is Cn1cnc(CN2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)c1.
What is the InChIKey of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol?
The InChIKey is OOVZBNYQMKUERY-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(22)6-7-21(10-14-9-20(2)12-19-14)11-16(17)23-15-5-3-4-13(18)8-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol?
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol has a molecular weight of 319.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 110145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).