1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide

C17H21F2N5O3S — CID 171148588

IUPAC1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(CC2CC(F)CN2S(=O)(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C17H21F2N5O3S/c1-11(2)20-17(25)16-10-23(22-21-16)9-14-6-13(19)8-24(14)28(26,27)15-5-3-4-12(18)7-15/h3-5,7,10-11,13-14H,6,8-9H2,1-2H3,(H,20,25)
InChIKeyLCUDXVWKWROMKW-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.36
Rot. Bonds6

About 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide

1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 171148588) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID171148588
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(CC2CC(F)CN2S(=O)(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C17H21F2N5O3S/c1-11(2)20-17(25)16-10-23(22-21-16)9-14-6-13(19)8-24(14)28(26,27)15-5-3-4-12(18)7-15/h3-5,7,10-11,13-14H,6,8-9H2,1-2H3,(H,20,25)
InChIKeyLCUDXVWKWROMKW-UHFFFAOYSA-N
XLogP1.36
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide (CID 171148588) is 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide is CC(C)NC(=O)c1cn(CC2CC(F)CN2S(=O)(=O)c2cccc(F)c2)nn1.
What is the InChIKey of 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is LCUDXVWKWROMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-11(2)20-17(25)16-10-23(22-21-16)9-14-6-13(19)8-24(14)28(26,27)15-5-3-4-12(18)7-15/h3-5,7,10-11,13-14H,6,8-9H2,1-2H3,(H,20,25).
What are the key properties of 1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.36, 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-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 171148588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).