1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone

C15H13F4N5O — CID 166297039

IUPAC1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
SMILESO=C(c1nnn(-c2ccccc2F)c1C(F)(F)F)N1CCC12CNC2
InChIInChI=1S/C15H13F4N5O/c16-9-3-1-2-4-10(9)24-12(15(17,18)19)11(21-22-24)13(25)23-6-5-14(23)7-20-8-14/h1-4,20H,5-8H2
InChIKeyWJRAJCYMUBMKDW-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.61
Rot. Bonds2

About 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone

1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone (PubChem CID 166297039) has the molecular formula C15H13F4N5O and a molecular weight of 355.30 g/mol. Its IUPAC name is 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
PubChem CID166297039
Molecular FormulaC15H13F4N5O
Molecular Weight355.30 g/mol
Exact Mass355.11
IUPAC Name1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
SMILESO=C(c1nnn(-c2ccccc2F)c1C(F)(F)F)N1CCC12CNC2
InChIInChI=1S/C15H13F4N5O/c16-9-3-1-2-4-10(9)24-12(15(17,18)19)11(21-22-24)13(25)23-6-5-14(23)7-20-8-14/h1-4,20H,5-8H2
InChIKeyWJRAJCYMUBMKDW-UHFFFAOYSA-N
XLogP1.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561897
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119407882
N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
1-(2-fluorophenyl)-N-(2-methylpiperidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 120573418
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249216
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119227868
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201402

Frequently Asked Questions

What is the IUPAC name of 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
The IUPAC name of 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone (CID 166297039) is 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone.
What is the SMILES notation for 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
The canonical SMILES for 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone is O=C(c1nnn(-c2ccccc2F)c1C(F)(F)F)N1CCC12CNC2.
What is the InChIKey of 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
The InChIKey is WJRAJCYMUBMKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O/c16-9-3-1-2-4-10(9)24-12(15(17,18)19)11(21-22-24)13(25)23-6-5-14(23)7-20-8-14/h1-4,20H,5-8H2.
What are the key properties of 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone has a molecular weight of 355.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone is sourced from PubChem (CID 166297039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).