8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H24F4N2O4S — CID 155832307

IUPAC8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O2S.C2HF3O2/c1-22(20,21)19-10-2-7-16(19)8-11-18(12-9-16)13-14-3-5-15(17)6-4-14;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7)
InChIKeyOXNAYQHAMKZAMP-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.85
Rot. Bonds3

About 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155832307) has the molecular formula C18H24F4N2O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155832307
Molecular FormulaC18H24F4N2O4S
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O2S.C2HF3O2/c1-22(20,21)19-10-2-7-16(19)8-11-18(12-9-16)13-14-3-5-15(17)6-4-14;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7)
InChIKeyOXNAYQHAMKZAMP-UHFFFAOYSA-N
XLogP2.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11834459
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9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744439
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CID 87833162
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 162328662
1-[(4-Fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
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CID 95729364
(5R)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane
CID 95729365
8-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 97372631
2-[(1-Ethylsulfonylpiperidin-4-yl)-[(4-fluorophenyl)methyl]amino]acetic acid
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2-[(1-Ethylsulfonylpiperidin-4-yl)-[(2-fluorophenyl)methyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155832307) is 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is OXNAYQHAMKZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S.C2HF3O2/c1-22(20,21)19-10-2-7-16(19)8-11-18(12-9-16)13-14-3-5-15(17)6-4-14;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7).
What are the key properties of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 440.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).