2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

C19H24F6N2O2S — CID 3232774

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C19H24F6N2O2S/c1-30(28,29)27-7-4-17(5-8-27)3-2-6-26(13-17)12-14-9-15(18(20,21)22)11-16(10-14)19(23,24)25/h9-11H,2-8,12-13H2,1H3
InChIKeyLYVLREQJPBVDRN-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.36
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (PubChem CID 3232774) has the molecular formula C19H24F6N2O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
PubChem CID3232774
Molecular FormulaC19H24F6N2O2S
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C19H24F6N2O2S/c1-30(28,29)27-7-4-17(5-8-27)3-2-6-26(13-17)12-14-9-15(18(20,21)22)11-16(10-14)19(23,24)25/h9-11H,2-8,12-13H2,1H3
InChIKeyLYVLREQJPBVDRN-UHFFFAOYSA-N
XLogP4.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (CID 3232774) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is LYVLREQJPBVDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N2O2S/c1-30(28,29)27-7-4-17(5-8-27)3-2-6-26(13-17)12-14-9-15(18(20,21)22)11-16(10-14)19(23,24)25/h9-11H,2-8,12-13H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 458.47 g/mol, XLogP of 4.36, 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]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3232774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).