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

C18H21FN2O2 — CID 110145963

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

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

(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol (PubChem CID 110145963) 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]-3-methyl-4-phenoxypiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol
PubChem CID110145963
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol
SMILESC[C@]1(O)CN(Cc2ncccc2F)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C18H21FN2O2/c1-18(22)13-21(12-16-15(19)8-5-10-20-16)11-9-17(18)23-14-6-3-2-4-7-14/h2-8,10,17,22H,9,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyXBNQEQXZJAFEIA-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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Related Compounds

(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol
CID 110145920
(5S,6S)-9-[(3-fluoro-2-pyridinyl)methyl]-6-phenylmethoxy-1-oxa-9-azaspiro[4.5]decane
CID 110159382
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-ol
CID 110145947
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-ol
CID 110145939
(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110145924
N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide
CID 110126967
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
(3R,4R)-4-methyl-3-phenoxy-1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-ol
CID 110146904
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-pyrazin-2-ylpiperidin-3-ol
CID 110146307
2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110162422

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol (CID 110145963) is (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol is C[C@]1(O)CN(Cc2ncccc2F)CC[C@@H]1Oc1ccccc1.
What is the InChIKey of (3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol?
The InChIKey is XBNQEQXZJAFEIA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-18(22)13-21(12-16-15(19)8-5-10-20-16)11-9-17(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]-3-methyl-4-phenoxypiperidin-3-ol?
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-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]-3-methyl-4-phenoxypiperidin-3-ol is sourced from PubChem (CID 110145963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).