N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C20H26FN5O2 — CID 171148768

IUPACN-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCC(C)CC(=O)N1CC(F)CC1Cn1cc(C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C20H26FN5O2/c1-14(2)8-19(27)26-11-16(21)9-17(26)12-25-13-18(23-24-25)20(28)22-10-15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H,22,28)
InChIKeyAYEBJINPBIVVKT-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.19
Rot. Bonds7

About N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171148768) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171148768
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC NameN-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCC(C)CC(=O)N1CC(F)CC1Cn1cc(C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C20H26FN5O2/c1-14(2)8-19(27)26-11-16(21)9-17(26)12-25-13-18(23-24-25)20(28)22-10-15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H,22,28)
InChIKeyAYEBJINPBIVVKT-UHFFFAOYSA-N
XLogP2.19
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171148768) is N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is CC(C)CC(=O)N1CC(F)CC1Cn1cc(C(=O)NCc2ccccc2)nn1.
What is the InChIKey of N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is AYEBJINPBIVVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-14(2)8-19(27)26-11-16(21)9-17(26)12-25-13-18(23-24-25)20(28)22-10-15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H,22,28).
What are the key properties of N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171148768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).