1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

C17H21F2N5O3S — CID 171144373

IUPAC1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)(F)CN2C(=O)c2sccc2C)nn1
InChIInChI=1S/C17H21F2N5O3S/c1-11-3-6-28-14(11)16(26)24-10-17(18,19)7-12(24)8-23-9-13(21-22-23)15(25)20-4-5-27-2/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,20,25)
InChIKeyNBHVONUXDYAXHB-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.57
Rot. Bonds7

About 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 171144373) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID171144373
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)(F)CN2C(=O)c2sccc2C)nn1
InChIInChI=1S/C17H21F2N5O3S/c1-11-3-6-28-14(11)16(26)24-10-17(18,19)7-12(24)8-23-9-13(21-22-23)15(25)20-4-5-27-2/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,20,25)
InChIKeyNBHVONUXDYAXHB-UHFFFAOYSA-N
XLogP1.57
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 171144373) is 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CC2CC(F)(F)CN2C(=O)c2sccc2C)nn1.
What is the InChIKey of 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is NBHVONUXDYAXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-11-3-6-28-14(11)16(26)24-10-17(18,19)7-12(24)8-23-9-13(21-22-23)15(25)20-4-5-27-2/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,20,25).
What are the key properties of 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 171144373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).