1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

C17H28FN5O3 — CID 171145004

IUPAC1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)CN2C(=O)CCC(C)C)nn1
InChIInChI=1S/C17H28FN5O3/c1-12(2)4-5-16(24)23-9-13(18)8-14(23)10-22-11-15(20-21-22)17(25)19-6-7-26-3/h11-14H,4-10H2,1-3H3,(H,19,25)
InChIKeyMTGKNPPVOFCYBG-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.03
Rot. Bonds9

About 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 171145004) has the molecular formula C17H28FN5O3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID171145004
Molecular FormulaC17H28FN5O3
Molecular Weight369.44 g/mol
Exact Mass369.22
IUPAC Name1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)CN2C(=O)CCC(C)C)nn1
InChIInChI=1S/C17H28FN5O3/c1-12(2)4-5-16(24)23-9-13(18)8-14(23)10-22-11-15(20-21-22)17(25)19-6-7-26-3/h11-14H,4-10H2,1-3H3,(H,19,25)
InChIKeyMTGKNPPVOFCYBG-UHFFFAOYSA-N
XLogP1.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 171145004) is 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CC2CC(F)CN2C(=O)CCC(C)C)nn1.
What is the InChIKey of 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is MTGKNPPVOFCYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5O3/c1-12(2)4-5-16(24)23-9-13(18)8-14(23)10-22-11-15(20-21-22)17(25)19-6-7-26-3/h11-14H,4-10H2,1-3H3,(H,19,25).
What are the key properties of 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 1.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 171145004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).