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

C17H23F3N2O6S — CID 126502795

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCN(CC1(O)CCN(C(=O)O[C@H](CO)C(F)(F)F)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23F3N2O6S/c1-21(29(26,27)13-5-3-2-4-6-13)12-16(25)7-9-22(10-8-16)15(24)28-14(11-23)17(18,19)20/h2-6,14,23,25H,7-12H2,1H3/t14-/m1/s1
InChIKeyAGEDZCMMXOSNSB-CQSZACIVSA-N
MW440.44 g/mol
LogP1.19
Rot. Bonds6

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 126502795) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID126502795
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCN(CC1(O)CCN(C(=O)O[C@H](CO)C(F)(F)F)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23F3N2O6S/c1-21(29(26,27)13-5-3-2-4-6-13)12-16(25)7-9-22(10-8-16)15(24)28-14(11-23)17(18,19)20/h2-6,14,23,25H,7-12H2,1H3/t14-/m1/s1
InChIKeyAGEDZCMMXOSNSB-CQSZACIVSA-N
XLogP1.19
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate (CID 126502795) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate is CN(CC1(O)CCN(C(=O)O[C@H](CO)C(F)(F)F)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is AGEDZCMMXOSNSB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23F3N2O6S/c1-21(29(26,27)13-5-3-2-4-6-13)12-16(25)7-9-22(10-8-16)15(24)28-14(11-23)17(18,19)20/h2-6,14,23,25H,7-12H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 440.44 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 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-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126502795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).