[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate

C19H25F5N2O6S — CID 123902725

IUPAC[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate
SMILESO=S(=O)(OC1C(O)CN(Cc2ccc(F)cc2)CC1C(F)F)N1CC(O)C(O)C(C(F)F)C1
InChIInChI=1S/C19H25F5N2O6S/c20-11-3-1-10(2-4-11)5-25-6-13(19(23)24)17(15(28)8-25)32-33(30,31)26-7-12(18(21)22)16(29)14(27)9-26/h1-4,12-19,27-29H,5-9H2
InChIKeyILYUDWIYAHPKKP-UHFFFAOYSA-N
MW504.47 g/mol
LogP0.43
Rot. Bonds7

About [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate

[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate (PubChem CID 123902725) has the molecular formula C19H25F5N2O6S and a molecular weight of 504.47 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate
PubChem CID123902725
Molecular FormulaC19H25F5N2O6S
Molecular Weight504.47 g/mol
Exact Mass504.14
IUPAC Name[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate
SMILESO=S(=O)(OC1C(O)CN(Cc2ccc(F)cc2)CC1C(F)F)N1CC(O)C(O)C(C(F)F)C1
InChIInChI=1S/C19H25F5N2O6S/c20-11-3-1-10(2-4-11)5-25-6-13(19(23)24)17(15(28)8-25)32-33(30,31)26-7-12(18(21)22)16(29)14(27)9-26/h1-4,12-19,27-29H,5-9H2
InChIKeyILYUDWIYAHPKKP-UHFFFAOYSA-N
XLogP0.43
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3'R*,4'R*)-1'-(2-fluorobenzyl)-1,4'-bipiperidine-3',4-diol
CID 25477595
(3S*,4S*)-1-[5-fluoro-2-(trifluoromethyl)benzyl]-4-methylpiperidine-3,4-diol
CID 72903577
(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 164630531
(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 164641463
(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol
CID 10775563
(3R,4R,5S)-1-benzyl-5-(difluoromethyl)piperidine-3,4-diol
CID 51356488
(3R,4R,5S)-5-(difluoromethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol
CID 51356756
(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol
CID 51356758
(3S,4R)-1-benzyl-4-trifluoromethyl-piperidine-3,4-diol
CID 69056096
(3R,4S)-1-benzyl-4-trifluoromethylpiperidin-3,4-diol
CID 69058240
1-Benzyl-5-(difluoromethyl)piperidine-3,4-diol
CID 75631373
5-(Difluoromethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol
CID 75631487

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate?
The IUPAC name of [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate (CID 123902725) is [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate.
What is the SMILES notation for [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate?
The canonical SMILES for [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate is O=S(=O)(OC1C(O)CN(Cc2ccc(F)cc2)CC1C(F)F)N1CC(O)C(O)C(C(F)F)C1.
What is the InChIKey of [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate?
The InChIKey is ILYUDWIYAHPKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5N2O6S/c20-11-3-1-10(2-4-11)5-25-6-13(19(23)24)17(15(28)8-25)32-33(30,31)26-7-12(18(21)22)16(29)14(27)9-26/h1-4,12-19,27-29H,5-9H2.
What are the key properties of [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate?
[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate has a molecular weight of 504.47 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate is sourced from PubChem (CID 123902725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).