9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H24F4N2O5S — CID 118744439

IUPAC9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-23(20,21)19-10-11-22-13-16(19)6-8-18(9-7-16)12-14-2-4-15(17)5-3-14;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7)
InChIKeyVONSSFKTUZRKTF-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.09
Rot. Bonds3

About 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744439) has the molecular formula C18H24F4N2O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744439
Molecular FormulaC18H24F4N2O5S
Molecular Weight456.46 g/mol
Exact Mass456.13
IUPAC Name9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-23(20,21)19-10-11-22-13-16(19)6-8-18(9-7-16)12-14-2-4-15(17)5-3-14;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7)
InChIKeyVONSSFKTUZRKTF-UHFFFAOYSA-N
XLogP2.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97372209
1-[4-[(4-Fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743487
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743605
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118745125
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 118745127
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 118745128
Cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745150
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 118745151
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745445
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127022559
1-Benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 121350397
2-[[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 120444481

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744439) is 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is VONSSFKTUZRKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S.C2HF3O2/c1-23(20,21)19-10-11-22-13-16(19)6-8-18(9-7-16)12-14-2-4-15(17)5-3-14;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7).
What are the key properties of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).