8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C25H34F6N2O5 — CID 155840054

IUPAC8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CCN(C2CCOCC2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O.2C2HF3O2/c1-18-2-4-19(5-3-18)16-22-11-8-21(9-12-22)10-13-23(17-21)20-6-14-24-15-7-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7)
InChIKeyRECYVSUTBHARNJ-UHFFFAOYSA-N
MW556.54 g/mol
LogP4.73
Rot. Bonds3

About 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840054) has the molecular formula C25H34F6N2O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840054
Molecular FormulaC25H34F6N2O5
Molecular Weight556.54 g/mol
Exact Mass556.24
IUPAC Name8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CCN(C2CCOCC2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O.2C2HF3O2/c1-18-2-4-19(5-3-18)16-22-11-8-21(9-12-22)10-13-23(17-21)20-6-14-24-15-7-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7)
InChIKeyRECYVSUTBHARNJ-UHFFFAOYSA-N
XLogP4.73
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155840054) is 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CCN(C2CCOCC2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RECYVSUTBHARNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O.2C2HF3O2/c1-18-2-4-19(5-3-18)16-22-11-8-21(9-12-22)10-13-23(17-21)20-6-14-24-15-7-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7).
What are the key properties of 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.54 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).