N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide

C17H16F2N6O3 — CID 166636596

IUPACN-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide
SMILESO=C1NC(=O)C(CNC(=O)c2cnn(-c3ccc(F)c(F)c3)n2)(C2CCC2)N1
InChIInChI=1S/C17H16F2N6O3/c18-11-5-4-10(6-12(11)19)25-21-7-13(24-25)14(26)20-8-17(9-2-1-3-9)15(27)22-16(28)23-17/h4-7,9H,1-3,8H2,(H,20,26)(H2,22,23,27,28)
InChIKeyPCJYSYOTNARBTD-UHFFFAOYSA-N
MW390.35 g/mol
LogP0.65
Rot. Bonds5

About N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide

N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide (PubChem CID 166636596) has the molecular formula C17H16F2N6O3 and a molecular weight of 390.35 g/mol. Its IUPAC name is N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide
PubChem CID166636596
Molecular FormulaC17H16F2N6O3
Molecular Weight390.35 g/mol
Exact Mass390.13
IUPAC NameN-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide
SMILESO=C1NC(=O)C(CNC(=O)c2cnn(-c3ccc(F)c(F)c3)n2)(C2CCC2)N1
InChIInChI=1S/C17H16F2N6O3/c18-11-5-4-10(6-12(11)19)25-21-7-13(24-25)14(26)20-8-17(9-2-1-3-9)15(27)22-16(28)23-17/h4-7,9H,1-3,8H2,(H,20,26)(H2,22,23,27,28)
InChIKeyPCJYSYOTNARBTD-UHFFFAOYSA-N
XLogP0.65
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4R)-4-(oxan-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-phenyltriazole-4-carboxamide
CID 175783320
2-(4-fluorophenyl)-N-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]triazole-4-carboxamide
CID 175783171
2-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]triazole-4-carboxamide
CID 111485653
N-[[(4R)-4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 175783403
2-(4-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119512213
N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-4-fluoro-5-methyl-2-phenylbenzamide
CID 167327973
N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 164637668
2-(4-fluorophenyl)-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119535740
N-[(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696800
1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544026
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-phenyltriazole-4-carboxamide
CID 18165130
2-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119447017

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide (CID 166636596) is N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide is O=C1NC(=O)C(CNC(=O)c2cnn(-c3ccc(F)c(F)c3)n2)(C2CCC2)N1.
What is the InChIKey of N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide?
The InChIKey is PCJYSYOTNARBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3/c18-11-5-4-10(6-12(11)19)25-21-7-13(24-25)14(26)20-8-17(9-2-1-3-9)15(27)22-16(28)23-17/h4-7,9H,1-3,8H2,(H,20,26)(H2,22,23,27,28).
What are the key properties of N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide?
N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide has a molecular weight of 390.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclobutyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(3,4-difluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 166636596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).