[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C23H29FN2O3 — CID 110154719

IUPAC[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCCCCC[C@]1(O)CCN(C(=O)c2ccc(C)nc2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C23H29FN2O3/c1-3-4-5-11-23(28)12-13-26(22(27)18-10-9-17(2)25-15-18)16-21(23)29-20-8-6-7-19(24)14-20/h6-10,14-15,21,28H,3-5,11-13,16H2,1-2H3/t21-,23-/m0/s1
InChIKeyJGERQPMMCFHJAW-GMAHTHKFSA-N
MW400.49 g/mol
LogP4.13
Rot. Bonds7

About [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 110154719) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID110154719
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCCCCC[C@]1(O)CCN(C(=O)c2ccc(C)nc2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C23H29FN2O3/c1-3-4-5-11-23(28)12-13-26(22(27)18-10-9-17(2)25-15-18)16-21(23)29-20-8-6-7-19(24)14-20/h6-10,14-15,21,28H,3-5,11-13,16H2,1-2H3/t21-,23-/m0/s1
InChIKeyJGERQPMMCFHJAW-GMAHTHKFSA-N
XLogP4.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110159437
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 110145957
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 110146810
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
CID 110146596
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 110159351
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110146710
2-amino-1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]ethanone
CID 110146277
1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 110154757
4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 110145954
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
4-(3-fluorophenyl)-10-(6-methylpyridine-3-carbonyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986326
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146828

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 110154719) is [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone is CCCCC[C@]1(O)CCN(C(=O)c2ccc(C)nc2)C[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is JGERQPMMCFHJAW-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-3-4-5-11-23(28)12-13-26(22(27)18-10-9-17(2)25-15-18)16-21(23)29-20-8-6-7-19(24)14-20/h6-10,14-15,21,28H,3-5,11-13,16H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 400.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 110154719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).