[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C16H24F3N5O4 — CID 155866129

IUPAC[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-17-6-11(7-21-3)14(8-17)4-5-19(9-14)13(20)12-15-10-18(2)16-12;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;(H,6,7)/t11-,14-;/m1./s1
InChIKeyCDPXUTIIQGMFFD-GBWFEORMSA-N
MW407.39 g/mol
LogP0.49
Rot. Bonds3

About [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866129) has the molecular formula C16H24F3N5O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155866129
Molecular FormulaC16H24F3N5O4
Molecular Weight407.39 g/mol
Exact Mass407.18
IUPAC Name[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-17-6-11(7-21-3)14(8-17)4-5-19(9-14)13(20)12-15-10-18(2)16-12;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;(H,6,7)/t11-,14-;/m1./s1
InChIKeyCDPXUTIIQGMFFD-GBWFEORMSA-N
XLogP0.49
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155866129) is [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CDPXUTIIQGMFFD-GBWFEORMSA-N. The full InChI is InChI=1S/C14H23N5O2.C2HF3O2/c1-17-6-11(7-21-3)14(8-17)4-5-19(9-14)13(20)12-15-10-18(2)16-12;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;(H,6,7)/t11-,14-;/m1./s1.
What are the key properties of [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).