1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C16H17F2N5O3 — CID 171141442

IUPAC1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CC2CC(F)CN2C(=O)COc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17F2N5O3/c17-10-1-3-13(4-2-10)26-9-15(24)23-6-11(18)5-12(23)7-22-8-14(16(19)25)20-21-22/h1-4,8,11-12H,5-7,9H2,(H2,19,25)
InChIKeyHZUURFPQMLYGJB-UHFFFAOYSA-N
MW365.34 g/mol
LogP0.53
Rot. Bonds6

About 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171141442) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171141442
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CC2CC(F)CN2C(=O)COc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17F2N5O3/c17-10-1-3-13(4-2-10)26-9-15(24)23-6-11(18)5-12(23)7-22-8-14(16(19)25)20-21-22/h1-4,8,11-12H,5-7,9H2,(H2,19,25)
InChIKeyHZUURFPQMLYGJB-UHFFFAOYSA-N
XLogP0.53
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141471
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128988298
1-[[1-(cyclopentylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
CID 171148762
1-(2,5-dimethylmorpholin-4-yl)-2-(4-fluorophenoxy)ethanone
CID 110727667
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148773
1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
CID 171148588
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768
(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone
CID 122273216
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171141442) is 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is NC(=O)c1cn(CC2CC(F)CN2C(=O)COc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is HZUURFPQMLYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c17-10-1-3-13(4-2-10)26-9-15(24)23-6-11(18)5-12(23)7-22-8-14(16(19)25)20-21-22/h1-4,8,11-12H,5-7,9H2,(H2,19,25).
What are the key properties of 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 365.34 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171141442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).