formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one

C17H24F3N3O4S — CID 154922153

IUPACformic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@]2(C1)CN(c1nccs1)CC[C@H]2O.O=CO
InChIInChI=1S/C16H22F3N3O2S.CH2O2/c17-16(18,19)5-2-13(24)21-7-1-4-15(10-21)11-22(8-3-12(15)23)14-20-6-9-25-14;2-1-3/h6,9,12,23H,1-5,7-8,10-11H2;1H,(H,2,3)/t12-,15+;/m1./s1
InChIKeyAIPPIEZWYYGELO-YLCXCWDSSA-N
MW423.46 g/mol
LogP2.37
Rot. Bonds3

About formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one

formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one (PubChem CID 154922153) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one.

Molecular Properties

Compound Nameformic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one
PubChem CID154922153
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Nameformic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@]2(C1)CN(c1nccs1)CC[C@H]2O.O=CO
InChIInChI=1S/C16H22F3N3O2S.CH2O2/c17-16(18,19)5-2-13(24)21-7-1-4-15(10-21)11-22(8-3-12(15)23)14-20-6-9-25-14;2-1-3/h6,9,12,23H,1-5,7-8,10-11H2;1H,(H,2,3)/t12-,15+;/m1./s1
InChIKeyAIPPIEZWYYGELO-YLCXCWDSSA-N
XLogP2.37
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one?
The IUPAC name of formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one (CID 154922153) is formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one.
What is the SMILES notation for formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one?
The canonical SMILES for formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC[C@]2(C1)CN(c1nccs1)CC[C@H]2O.O=CO.
What is the InChIKey of formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one?
The InChIKey is AIPPIEZWYYGELO-YLCXCWDSSA-N. The full InChI is InChI=1S/C16H22F3N3O2S.CH2O2/c17-16(18,19)5-2-13(24)21-7-1-4-15(10-21)11-22(8-3-12(15)23)14-20-6-9-25-14;2-1-3/h6,9,12,23H,1-5,7-8,10-11H2;1H,(H,2,3)/t12-,15+;/m1./s1.
What are the key properties of formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one?
formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one has a molecular weight of 423.46 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4,4,4-trifluoro-1-[(6S,11R)-11-hydroxy-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]butan-1-one is sourced from PubChem (CID 154922153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).