[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

C19H24F4N2O5S — CID 126502725

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C19H24F4N2O5S/c20-14-2-4-15(5-3-14)31(28,29)25-9-1-6-18(13-25)7-10-24(11-8-18)17(27)30-16(12-26)19(21,22)23/h2-5,16,26H,1,6-13H2/t16-/m1/s1
InChIKeyBHZGJPSCJYRFKZ-MRXNPFEDSA-N
MW468.47 g/mol
LogP2.75
Rot. Bonds4

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502725) has the molecular formula C19H24F4N2O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502725
Molecular FormulaC19H24F4N2O5S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C19H24F4N2O5S/c20-14-2-4-15(5-3-14)31(28,29)25-9-1-6-18(13-25)7-10-24(11-8-18)17(27)30-16(12-26)19(21,22)23/h2-5,16,26H,1,6-13H2/t16-/m1/s1
InChIKeyBHZGJPSCJYRFKZ-MRXNPFEDSA-N
XLogP2.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10858373, Example 1
CID 135238382
US10858373, Example 2
CID 135238398
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480719
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89481094
[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502702
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502717
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502728
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502747
(1,1,1,3,3-Pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502748
TF33B4CY36
CID 126502765
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502777
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 126502795

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502725) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is BHZGJPSCJYRFKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F4N2O5S/c20-14-2-4-15(5-3-14)31(28,29)25-9-1-6-18(13-25)7-10-24(11-8-18)17(27)30-16(12-26)19(21,22)23/h2-5,16,26H,1,6-13H2/t16-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).