[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C14H12F4N4O2 — CID 111561897

IUPAC[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1nnn(-c2ccccc2F)c1C(F)(F)F)N1CC[C@@H](O)C1
InChIInChI=1S/C14H12F4N4O2/c15-9-3-1-2-4-10(9)22-12(14(16,17)18)11(19-20-22)13(24)21-6-5-8(23)7-21/h1-4,8,23H,5-7H2/t8-/m1/s1
InChIKeySAUVFRXKZVMVGM-MRVPVSSYSA-N
MW344.27 g/mol
LogP1.63
Rot. Bonds2

About [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 111561897) has the molecular formula C14H12F4N4O2 and a molecular weight of 344.27 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID111561897
Molecular FormulaC14H12F4N4O2
Molecular Weight344.27 g/mol
Exact Mass344.09
IUPAC Name[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1nnn(-c2ccccc2F)c1C(F)(F)F)N1CC[C@@H](O)C1
InChIInChI=1S/C14H12F4N4O2/c15-9-3-1-2-4-10(9)22-12(14(16,17)18)11(19-20-22)13(24)21-6-5-8(23)7-21/h1-4,8,23H,5-7H2/t8-/m1/s1
InChIKeySAUVFRXKZVMVGM-MRVPVSSYSA-N
XLogP1.63
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 51.63
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]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 166297039
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
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
(3-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 119379500
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
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201402

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 111561897) is [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1nnn(-c2ccccc2F)c1C(F)(F)F)N1CC[C@@H](O)C1.
What is the InChIKey of [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is SAUVFRXKZVMVGM-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12F4N4O2/c15-9-3-1-2-4-10(9)22-12(14(16,17)18)11(19-20-22)13(24)21-6-5-8(23)7-21/h1-4,8,23H,5-7H2/t8-/m1/s1.
What are the key properties of [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 344.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 111561897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).