[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C20H23F3N4O2 — CID 139417629

IUPAC[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCOc1cccc(CN2CCC3(CCN(C(=O)n4cc(C(F)(F)F)cn4)C3)C2)c1
InChIInChI=1S/C20H23F3N4O2/c1-29-17-4-2-3-15(9-17)11-25-7-5-19(13-25)6-8-26(14-19)18(28)27-12-16(10-24-27)20(21,22)23/h2-4,9-10,12H,5-8,11,13-14H2,1H3
InChIKeyXLUYLEMRMISPKJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.48
Rot. Bonds3

About [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone

[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 139417629) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID139417629
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCOc1cccc(CN2CCC3(CCN(C(=O)n4cc(C(F)(F)F)cn4)C3)C2)c1
InChIInChI=1S/C20H23F3N4O2/c1-29-17-4-2-3-15(9-17)11-25-7-5-19(13-25)6-8-26(14-19)18(28)27-12-16(10-24-27)20(21,22)23/h2-4,9-10,12H,5-8,11,13-14H2,1H3
InChIKeyXLUYLEMRMISPKJ-UHFFFAOYSA-N
XLogP3.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 97482755
N-methyl-N-[1-[7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]acetamide
CID 135375590
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-morpholin-4-ylmethanone
CID 97482761
(4-methylpyrazol-1-yl)-[7-[(3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 145316137
[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 130187567
[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 45209753
(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyridin-2-ylmethanone
CID 97482697
acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 145315954
methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate
CID 25452913
8-[(3-methoxyphenyl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849573

Frequently Asked Questions

What is the IUPAC name of [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 139417629) is [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is COc1cccc(CN2CCC3(CCN(C(=O)n4cc(C(F)(F)F)cn4)C3)C2)c1.
What is the InChIKey of [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is XLUYLEMRMISPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-29-17-4-2-3-15(9-17)11-25-7-5-19(13-25)6-8-26(14-19)18(28)27-12-16(10-24-27)20(21,22)23/h2-4,9-10,12H,5-8,11,13-14H2,1H3.
What are the key properties of [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 408.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 139417629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).