(3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

C20H21F2NO4 — CID 10523630

IUPAC(3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1cc2c(cc1F)[C@H](O)[C@H](N1CCC(O)(c3ccc(F)cc3)CC1)CO2
InChIInChI=1S/C20H21F2NO4/c21-13-3-1-12(2-4-13)20(26)5-7-23(8-6-20)16-11-27-18-10-17(24)15(22)9-14(18)19(16)25/h1-4,9-10,16,19,24-26H,5-8,11H2/t16-,19+/m1/s1
InChIKeyYSCGCOIEFKMGTK-APWZRJJASA-N
MW377.39 g/mol
LogP2.45
Rot. Bonds2

About (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

(3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 10523630) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name(3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID10523630
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name(3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1cc2c(cc1F)[C@H](O)[C@H](N1CCC(O)(c3ccc(F)cc3)CC1)CO2
InChIInChI=1S/C20H21F2NO4/c21-13-3-1-12(2-4-13)20(26)5-7-23(8-6-20)16-11-27-18-10-17(24)15(22)9-14(18)19(16)25/h1-4,9-10,16,19,24-26H,5-8,11H2/t16-,19+/m1/s1
InChIKeyYSCGCOIEFKMGTK-APWZRJJASA-N
XLogP2.45
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (CID 10523630) is (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is Oc1cc2c(cc1F)[C@H](O)[C@H](N1CCC(O)(c3ccc(F)cc3)CC1)CO2.
What is the InChIKey of (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is YSCGCOIEFKMGTK-APWZRJJASA-N. The full InChI is InChI=1S/C20H21F2NO4/c21-13-3-1-12(2-4-13)20(26)5-7-23(8-6-20)16-11-27-18-10-17(24)15(22)9-14(18)19(16)25/h1-4,9-10,16,19,24-26H,5-8,11H2/t16-,19+/m1/s1.
What are the key properties of (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
(3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 377.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-fluoro-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 10523630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).