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

C16H19F2N5O3S — CID 171144375

IUPAC1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)(F)CN2C(=O)c2ccsc2)nn1
InChIInChI=1S/C16H19F2N5O3S/c1-26-4-3-19-14(24)13-8-22(21-20-13)7-12-6-16(17,18)10-23(12)15(25)11-2-5-27-9-11/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,19,24)
InChIKeyIANDESZKQMSCGC-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.27
Rot. Bonds7

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

1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 171144375) has the molecular formula C16H19F2N5O3S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID171144375
Molecular FormulaC16H19F2N5O3S
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC Name1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)(F)CN2C(=O)c2ccsc2)nn1
InChIInChI=1S/C16H19F2N5O3S/c1-26-4-3-19-14(24)13-8-22(21-20-13)7-12-6-16(17,18)10-23(12)15(25)11-2-5-27-9-11/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,19,24)
InChIKeyIANDESZKQMSCGC-UHFFFAOYSA-N
XLogP1.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.27
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-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 171144375) is 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CC2CC(F)(F)CN2C(=O)c2ccsc2)nn1.
What is the InChIKey of 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is IANDESZKQMSCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3S/c1-26-4-3-19-14(24)13-8-22(21-20-13)7-12-6-16(17,18)10-23(12)15(25)11-2-5-27-9-11/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,19,24).
What are the key properties of 1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 1.27, 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-(thiophene-3-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 171144375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).