2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane

C17H20F6N2O2S — CID 3235061

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H20F6N2O2S/c1-28(26,27)25-4-2-15(3-5-25)10-24(11-15)9-12-6-13(16(18,19)20)8-14(7-12)17(21,22)23/h6-8H,2-5,9-11H2,1H3
InChIKeyPWUYPQVWGKUAES-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.58
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane (PubChem CID 3235061) has the molecular formula C17H20F6N2O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
PubChem CID3235061
Molecular FormulaC17H20F6N2O2S
Molecular Weight430.41 g/mol
Exact Mass430.11
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H20F6N2O2S/c1-28(26,27)25-4-2-15(3-5-25)10-24(11-15)9-12-6-13(16(18,19)20)8-14(7-12)17(21,22)23/h6-8H,2-5,9-11H2,1H3
InChIKeyPWUYPQVWGKUAES-UHFFFAOYSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 3232774
2-Benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 3235309
2-Benzhydryl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3235455
2-Benzyl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3234950
1-[(3-Methylphenyl)methyl]-4-methylsulfonylpiperazine
CID 717298
1-(Methylsulfonyl)-4-[4-(trifluoromethyl)benzyl]piperazine
CID 761077
1-Benzyl-1,3,3-trimethylazetidin-1-ium;trifluoromethanesulfonate
CID 14819088
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
N-[[4-(aminomethyl)-1-benzylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 18614323
1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide
CID 22645404
(2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 54521650
1-[(3-Tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 121458414

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane (CID 3235061) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane is CS(=O)(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane?
The InChIKey is PWUYPQVWGKUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N2O2S/c1-28(26,27)25-4-2-15(3-5-25)10-24(11-15)9-12-6-13(16(18,19)20)8-14(7-12)17(21,22)23/h6-8H,2-5,9-11H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane has a molecular weight of 430.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 3235061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).