2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C21H27F7N2O5 — CID 155842720

IUPAC2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CCN(C)C2(C1)CN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN2O.2C2HF3O2/c1-19-8-7-14(11-21-2)9-17(19)12-20(13-17)10-15-5-3-4-6-16(15)18;2*3-2(4,5)1(6)7/h3-6,14H,7-13H2,1-2H3;2*(H,6,7)
InChIKeyCMNYCXPXDGUKGG-UHFFFAOYSA-N
MW520.44 g/mol
LogP3.63
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842720) has the molecular formula C21H27F7N2O5 and a molecular weight of 520.44 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842720
Molecular FormulaC21H27F7N2O5
Molecular Weight520.44 g/mol
Exact Mass520.18
IUPAC Name2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CCN(C)C2(C1)CN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN2O.2C2HF3O2/c1-19-8-7-14(11-21-2)9-17(19)12-20(13-17)10-15-5-3-4-6-16(15)18;2*3-2(4,5)1(6)7/h3-6,14H,7-13H2,1-2H3;2*(H,6,7)
InChIKeyCMNYCXPXDGUKGG-UHFFFAOYSA-N
XLogP3.63
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(methoxymethyl)-5-methyl-2-(pyridin-2-ylmethyl)-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171693362
1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155847913
(8R)-2-(1H-indol-4-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
CID 124817158
5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155842696
2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155851901
1-[(8R)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one
CID 124814884
2-[[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methyl]quinoline
CID 131671702
3-(2-chlorophenyl)-1-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]propan-1-one
CID 124818818
2,2,2-trifluoroacetic acid;N,N,5-trimethyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane-2-carboxamide
CID 171692982
5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155856065
2-cyclopentyl-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155869286
[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844574

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155842720) is 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is COCC1CCN(C)C2(C1)CN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CMNYCXPXDGUKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O.2C2HF3O2/c1-19-8-7-14(11-21-2)9-17(19)12-20(13-17)10-15-5-3-4-6-16(15)18;2*3-2(4,5)1(6)7/h3-6,14H,7-13H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).