(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H22F4N2O6S — CID 126506099

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)S(=O)(=O)CO2
InChIInChI=1S/C18H22F4N2O6S/c19-14-3-1-13(2-4-14)9-24-11-17(29-12-31(24,27)28)5-7-23(8-6-17)16(26)30-15(10-25)18(20,21)22/h1-4,15,25H,5-12H2
InChIKeyPBLIILZPCVBIGN-UHFFFAOYSA-N
MW470.44 g/mol
LogP1.84
Rot. Bonds4

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126506099) has the molecular formula C18H22F4N2O6S and a molecular weight of 470.44 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126506099
Molecular FormulaC18H22F4N2O6S
Molecular Weight470.44 g/mol
Exact Mass470.11
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)S(=O)(=O)CO2
InChIInChI=1S/C18H22F4N2O6S/c19-14-3-1-13(2-4-14)9-24-11-17(29-12-31(24,27)28)5-7-23(8-6-17)16(26)30-15(10-25)18(20,21)22/h1-4,15,25H,5-12H2
InChIKeyPBLIILZPCVBIGN-UHFFFAOYSA-N
XLogP1.84
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

US10858373, Example 15
CID 135251269
US10858373, Example 17
CID 135251270
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743605
[3-(Difluoromethyl)-1-[(4-fluorophenyl)methyl]-5-hydroxypiperidin-4-yl] 3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonate
CID 123902725
[(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] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502746
[(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
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-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3lambda6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502783
Tert-butyl 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3lambda6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502785

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126506099) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)S(=O)(=O)CO2.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is PBLIILZPCVBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O6S/c19-14-3-1-13(2-4-14)9-24-11-17(29-12-31(24,27)28)5-7-23(8-6-17)16(26)30-15(10-25)18(20,21)22/h1-4,15,25H,5-12H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 470.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[(4-fluorophenyl)methyl]-3,3-dioxo-1-oxa-3λ6-thia-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126506099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).