9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155831834

IUPAC9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CCN(S(C)(=O)=O)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-16-3-5-17(6-4-16)15-19-11-7-18(8-12-19)9-13-20(14-10-18)23(2,21)22;3-2(4,5)1(6)7/h3-6H,7-15H2,1-2H3;(H,6,7)
InChIKeyIVHWHXJFDZXDPB-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.27
Rot. Bonds3

About 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155831834) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155831834
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CCN(S(C)(=O)=O)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-16-3-5-17(6-4-16)15-19-11-7-18(8-12-19)9-13-20(14-10-18)23(2,21)22;3-2(4,5)1(6)7/h3-6H,7-15H2,1-2H3;(H,6,7)
InChIKeyIVHWHXJFDZXDPB-UHFFFAOYSA-N
XLogP3.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155831834) is 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)CCN(S(C)(=O)=O)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is IVHWHXJFDZXDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-16-3-5-17(6-4-16)15-19-11-7-18(8-12-19)9-13-20(14-10-18)23(2,21)22;3-2(4,5)1(6)7/h3-6H,7-15H2,1-2H3;(H,6,7).
What are the key properties of 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).