1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H19F7N2O5S — CID 135238398

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C18H19F7N2O5S/c19-12-1-3-13(4-2-12)33(29,30)27-9-10-31-16(11-27)5-7-26(8-6-16)15(28)32-14(17(20,21)22)18(23,24)25/h1-4,14H,5-11H2
InChIKeyBDVBVEOETSKQPR-UHFFFAOYSA-N
MW508.41 g/mol
LogP3.31
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135238398) has the molecular formula C18H19F7N2O5S and a molecular weight of 508.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135238398
Molecular FormulaC18H19F7N2O5S
Molecular Weight508.41 g/mol
Exact Mass508.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C18H19F7N2O5S/c19-12-1-3-13(4-2-12)33(29,30)27-9-10-31-16(11-27)5-7-26(8-6-16)15(28)32-14(17(20,21)22)18(23,24)25/h1-4,14H,5-11H2
InChIKeyBDVBVEOETSKQPR-UHFFFAOYSA-N
XLogP3.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

US10858373, Example 1
CID 135238382
US10858373, Example 6
CID 135251265
US10858373, Example 4
CID 135238511
US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 1327341
CID 134810820
CID 134810820
1-[8-(2-Fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 134068984
1-[8-(4-Fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 134073626
4-((n-((4-Fluorophenyl)sulfonyl)-n-methylamino)methyl)-1-tert-butoxycarbonylpiperidine
CID 18374763
Tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 58245204
[4-[(4-Fluorophenyl)sulfonyl-methylamino]-2-methylbutan-2-yl] piperidine-1-carboxylate
CID 70258027

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135238398) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is BDVBVEOETSKQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7N2O5S/c19-12-1-3-13(4-2-12)33(29,30)27-9-10-31-16(11-27)5-7-26(8-6-16)15(28)32-14(17(20,21)22)18(23,24)25/h1-4,14H,5-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 508.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135238398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).