4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C18H24F4N2O6S — CID 118743605

IUPAC4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3ccc(F)cc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O4S.C2HF3O2/c1-24(20,21)19-7-8-22-13-16(12-19)11-18(6-9-23-16)10-14-2-4-15(17)5-3-14;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7)
InChIKeyDKZKVEKBXIMZTI-UHFFFAOYSA-N
MW472.46 g/mol
LogP1.32
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118743605) has the molecular formula C18H24F4N2O6S and a molecular weight of 472.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118743605
Molecular FormulaC18H24F4N2O6S
Molecular Weight472.46 g/mol
Exact Mass472.13
IUPAC Name4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3ccc(F)cc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O4S.C2HF3O2/c1-24(20,21)19-7-8-22-13-16(12-19)11-18(6-9-23-16)10-14-2-4-15(17)5-3-14;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7)
InChIKeyDKZKVEKBXIMZTI-UHFFFAOYSA-N
XLogP1.32
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118743606
9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744439
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746583
(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
[(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
(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 126506099
(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373137
(6R)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373138
2-[[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 120444481
2-[[4-[(2-Fluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 120444485
2-[[4-[(2,5-Difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 120444502

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118743605) is 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCOCC2(CN(Cc3ccc(F)cc3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is DKZKVEKBXIMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S.C2HF3O2/c1-24(20,21)19-7-8-22-13-16(12-19)11-18(6-9-23-16)10-14-2-4-15(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 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).