(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol

C16H20FN3O2 — CID 110159121

IUPAC(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol
SMILESC[C@]1(O)CCN(Cc2cnc[nH]2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C16H20FN3O2/c1-16(21)5-6-20(9-13-8-18-11-19-13)10-15(16)22-14-4-2-3-12(17)7-14/h2-4,7-8,11,15,21H,5-6,9-10H2,1H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyBIYPRNPBFYLJRD-HOTGVXAUSA-N
MW305.35 g/mol
LogP1.95
Rot. Bonds4

About (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol

(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol (PubChem CID 110159121) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol
PubChem CID110159121
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol
SMILESC[C@]1(O)CCN(Cc2cnc[nH]2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C16H20FN3O2/c1-16(21)5-6-20(9-13-8-18-11-19-13)10-15(16)22-14-4-2-3-12(17)7-14/h2-4,7-8,11,15,21H,5-6,9-10H2,1H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyBIYPRNPBFYLJRD-HOTGVXAUSA-N
XLogP1.95
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol?
The IUPAC name of (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol (CID 110159121) is (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol is C[C@]1(O)CCN(Cc2cnc[nH]2)C[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol?
The InChIKey is BIYPRNPBFYLJRD-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(21)5-6-20(9-13-8-18-11-19-13)10-15(16)22-14-4-2-3-12(17)7-14/h2-4,7-8,11,15,21H,5-6,9-10H2,1H3,(H,18,19)/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol?
(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol has a molecular weight of 305.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol is sourced from PubChem (CID 110159121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).