7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C21H25F3N4O3 — CID 155835518

IUPAC7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CC2(CCN(Cc3cncn3C)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.C2HF3O2/c1-15-5-3-4-6-17(15)23-13-19(9-18(23)24)7-8-22(12-19)11-16-10-20-14-21(16)2;3-2(4,5)1(6)7/h3-6,10,14H,7-9,11-13H2,1-2H3;(H,6,7)
InChIKeyLRWDFMHXPYSHIE-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.99
Rot. Bonds3

About 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155835518) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155835518
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CC2(CCN(Cc3cncn3C)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.C2HF3O2/c1-15-5-3-4-6-17(15)23-13-19(9-18(23)24)7-8-22(12-19)11-16-10-20-14-21(16)2;3-2(4,5)1(6)7/h3-6,10,14H,7-9,11-13H2,1-2H3;(H,6,7)
InChIKeyLRWDFMHXPYSHIE-UHFFFAOYSA-N
XLogP2.99
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1'-[(3-methylimidazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155857128
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696458
7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863142
7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745451
7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745443
2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745094
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868184
10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155858268
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696146
1,1-dimethyl-3-[6-[(3-methylimidazol-4-yl)methyl]-6-azaspiro[3.4]octan-2-yl]urea
CID 98895938
2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155856710

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155835518) is 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccccc1N1CC2(CCN(Cc3cncn3C)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is LRWDFMHXPYSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.C2HF3O2/c1-15-5-3-4-6-17(15)23-13-19(9-18(23)24)7-8-22(12-19)11-16-10-20-14-21(16)2;3-2(4,5)1(6)7/h3-6,10,14H,7-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).