(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol

C18H21FN2O2 — CID 110145962

IUPAC(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol
SMILESC[C@]1(O)CCN(Cc2ncccc2F)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C18H21FN2O2/c1-18(22)9-11-21(12-16-15(19)8-5-10-20-16)13-17(18)23-14-6-3-2-4-7-14/h2-8,10,17,22H,9,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyZYDKBJKZWCYRKZ-ROUUACIJSA-N
MW316.38 g/mol
LogP2.62
Rot. Bonds4

About (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol

(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol (PubChem CID 110145962) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol
PubChem CID110145962
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol
SMILESC[C@]1(O)CCN(Cc2ncccc2F)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C18H21FN2O2/c1-18(22)9-11-21(12-16-15(19)8-5-10-20-16)13-17(18)23-14-6-3-2-4-7-14/h2-8,10,17,22H,9,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyZYDKBJKZWCYRKZ-ROUUACIJSA-N
XLogP2.62
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol?
The IUPAC name of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol (CID 110145962) is (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol?
The canonical SMILES for (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol is C[C@]1(O)CCN(Cc2ncccc2F)C[C@@H]1Oc1ccccc1.
What is the InChIKey of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol?
The InChIKey is ZYDKBJKZWCYRKZ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-18(22)9-11-21(12-16-15(19)8-5-10-20-16)13-17(18)23-14-6-3-2-4-7-14/h2-8,10,17,22H,9,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol?
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol has a molecular weight of 316.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol is sourced from PubChem (CID 110145962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).