7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C19H30F3N3O3 — CID 118742915

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)COC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O.C2HF3O2/c1-14(2)13-21-15-10-17(11-15)4-7-20(8-5-17)12-16-18-6-9-19(16)3;3-2(4,5)1(6)7/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3;(H,6,7)
InChIKeySDAFFROTEGIXMV-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.47
Rot. Bonds5

About 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118742915) has the molecular formula C19H30F3N3O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118742915
Molecular FormulaC19H30F3N3O3
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)COC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O.C2HF3O2/c1-14(2)13-21-15-10-17(11-15)4-7-20(8-5-17)12-16-18-6-9-19(16)3;3-2(4,5)1(6)7/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3;(H,6,7)
InChIKeySDAFFROTEGIXMV-UHFFFAOYSA-N
XLogP3.47
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane
CID 97451228
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane
CID 97451248
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane
CID 97451267
2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742905
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742917
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746911
Ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxylate
CID 60718601
Ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
CID 60718616
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 63126953
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137483
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141165

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118742915) is 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CC(C)COC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is SDAFFROTEGIXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.C2HF3O2/c1-14(2)13-21-15-10-17(11-15)4-7-20(8-5-17)12-16-18-6-9-19(16)3;3-2(4,5)1(6)7/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3;(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 405.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).