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

C16H17F2N5O2 — CID 171141471

IUPAC1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CC2CC(F)CN2C(=O)Cc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17F2N5O2/c17-11-3-1-10(2-4-11)5-15(24)23-7-12(18)6-13(23)8-22-9-14(16(19)25)20-21-22/h1-4,9,12-13H,5-8H2,(H2,19,25)
InChIKeyXVVFDCLYGBHPJE-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.70
Rot. Bonds5

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

1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171141471) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171141471
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CC2CC(F)CN2C(=O)Cc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17F2N5O2/c17-11-3-1-10(2-4-11)5-15(24)23-7-12(18)6-13(23)8-22-9-14(16(19)25)20-21-22/h1-4,9,12-13H,5-8H2,(H2,19,25)
InChIKeyXVVFDCLYGBHPJE-UHFFFAOYSA-N
XLogP0.70
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171141471) is 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is NC(=O)c1cn(CC2CC(F)CN2C(=O)Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is XVVFDCLYGBHPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c17-11-3-1-10(2-4-11)5-15(24)23-7-12(18)6-13(23)8-22-9-14(16(19)25)20-21-22/h1-4,9,12-13H,5-8H2,(H2,19,25).
What are the key properties of 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 349.34 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171141471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).