[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone

C20H26FN5O — CID 131678682

IUPAC[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone
SMILESCC(C)CN1CCC12CCCN(C(=O)c1ncn(-c3cccc(F)c3)n1)C2
InChIInChI=1S/C20H26FN5O/c1-15(2)12-25-10-8-20(25)7-4-9-24(13-20)19(27)18-22-14-26(23-18)17-6-3-5-16(21)11-17/h3,5-6,11,14-15H,4,7-10,12-13H2,1-2H3
InChIKeyPURQWBAAMOVOAW-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.74
Rot. Bonds4

About [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone

[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone (PubChem CID 131678682) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone
PubChem CID131678682
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone
SMILESCC(C)CN1CCC12CCCN(C(=O)c1ncn(-c3cccc(F)c3)n1)C2
InChIInChI=1S/C20H26FN5O/c1-15(2)12-25-10-8-20(25)7-4-9-24(13-20)19(27)18-22-14-26(23-18)17-6-3-5-16(21)11-17/h3,5-6,11,14-15H,4,7-10,12-13H2,1-2H3
InChIKeyPURQWBAAMOVOAW-UHFFFAOYSA-N
XLogP2.74
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131678690
[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 86688316
(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867909
(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 86688275
[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 71604084
[1-(2-methylpropyl)-1,7-diazaspiro[4.4]nonan-7-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839129
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
(3-fluorophenyl)-[2-(2-methylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3233984
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
1-[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 122109455
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131687377
(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131681549

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone?
The IUPAC name of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone (CID 131678682) is [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone.
What is the SMILES notation for [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone?
The canonical SMILES for [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone is CC(C)CN1CCC12CCCN(C(=O)c1ncn(-c3cccc(F)c3)n1)C2.
What is the InChIKey of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone?
The InChIKey is PURQWBAAMOVOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-15(2)12-25-10-8-20(25)7-4-9-24(13-20)19(27)18-22-14-26(23-18)17-6-3-5-16(21)11-17/h3,5-6,11,14-15H,4,7-10,12-13H2,1-2H3.
What are the key properties of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone?
[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone has a molecular weight of 371.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone is sourced from PubChem (CID 131678682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).