1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol

C20H22FNO3 — CID 54161389

IUPAC1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol
SMILESO[C@@H]1c2cc(F)ccc2OC[C@@H]1N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C20H22FNO3/c21-15-6-7-18-16(12-15)19(23)17(13-25-18)22-10-8-20(24,9-11-22)14-4-2-1-3-5-14/h1-7,12,17,19,23-24H,8-11,13H2/t17-,19+/m0/s1
InChIKeyOOQROGCYLQSZRB-PKOBYXMFSA-N
MW343.40 g/mol
LogP2.60
Rot. Bonds2

About 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol

1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol (PubChem CID 54161389) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol
PubChem CID54161389
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol
SMILESO[C@@H]1c2cc(F)ccc2OC[C@@H]1N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C20H22FNO3/c21-15-6-7-18-16(12-15)19(23)17(13-25-18)22-10-8-20(24,9-11-22)14-4-2-1-3-5-14/h1-7,12,17,19,23-24H,8-11,13H2/t17-,19+/m0/s1
InChIKeyOOQROGCYLQSZRB-PKOBYXMFSA-N
XLogP2.60
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol (CID 54161389) is 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol is O[C@@H]1c2cc(F)ccc2OC[C@@H]1N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol?
The InChIKey is OOQROGCYLQSZRB-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-15-6-7-18-16(12-15)19(23)17(13-25-18)22-10-8-20(24,9-11-22)14-4-2-1-3-5-14/h1-7,12,17,19,23-24H,8-11,13H2/t17-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol?
1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol has a molecular weight of 343.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 54161389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).