7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H22F6N2O4S — CID 155850694

IUPAC7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2S.C2HF3O2/c1-2-24(22,23)21-8-7-15(12-21)10-20(11-15)9-13-3-5-14(6-4-13)16(17,18)19;3-2(4,5)1(6)7/h3-6H,2,7-12H2,1H3;(H,6,7)
InChIKeyDUGJLXGRNBCVGR-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.20
Rot. Bonds4

About 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155850694) has the molecular formula C18H22F6N2O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155850694
Molecular FormulaC18H22F6N2O4S
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Name7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2S.C2HF3O2/c1-2-24(22,23)21-8-7-15(12-21)10-20(11-15)9-13-3-5-14(6-4-13)16(17,18)19;3-2(4,5)1(6)7/h3-6H,2,7-12H2,1H3;(H,6,7)
InChIKeyDUGJLXGRNBCVGR-UHFFFAOYSA-N
XLogP3.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155850694) is 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is DUGJLXGRNBCVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2S.C2HF3O2/c1-2-24(22,23)21-8-7-15(12-21)10-20(11-15)9-13-3-5-14(6-4-13)16(17,18)19;3-2(4,5)1(6)7/h3-6H,2,7-12H2,1H3;(H,6,7).
What are the key properties of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 476.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).