[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate

C16H21F3N2O6S — CID 126505715

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC(O)(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H21F3N2O6S/c17-16(18,19)13(10-22)27-14(23)21-8-6-15(24,7-9-21)11-20-28(25,26)12-4-2-1-3-5-12/h1-5,13,20,22,24H,6-11H2/t13-/m1/s1
InChIKeyODHCYFFHHMAFEB-CYBMUJFWSA-N
MW426.41 g/mol
LogP0.85
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 126505715) has the molecular formula C16H21F3N2O6S and a molecular weight of 426.41 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID126505715
Molecular FormulaC16H21F3N2O6S
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC(O)(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H21F3N2O6S/c17-16(18,19)13(10-22)27-14(23)21-8-6-15(24,7-9-21)11-20-28(25,26)12-4-2-1-3-5-12/h1-5,13,20,22,24H,6-11H2/t13-/m1/s1
InChIKeyODHCYFFHHMAFEB-CYBMUJFWSA-N
XLogP0.85
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate (CID 126505715) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC(O)(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is ODHCYFFHHMAFEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21F3N2O6S/c17-16(18,19)13(10-22)27-14(23)21-8-6-15(24,7-9-21)11-20-28(25,26)12-4-2-1-3-5-12/h1-5,13,20,22,24H,6-11H2/t13-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 426.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126505715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).