N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide

C23H26FN5O4 — CID 87800448

IUPACN-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)c(OCCOCCF)c1
InChIInChI=1S/C23H26FN5O4/c1-2-25-22(30)18-8-9-20(21(14-18)33-13-12-32-11-10-24)29-16-19(27-28-29)23(31)26-15-17-6-4-3-5-7-17/h3-9,14,16H,2,10-13,15H2,1H3,(H,25,30)(H,26,31)
InChIKeyJMPWDKVOSJOFNZ-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.31
Rot. Bonds12

About N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide

N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide (PubChem CID 87800448) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
PubChem CID87800448
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC NameN-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)c(OCCOCCF)c1
InChIInChI=1S/C23H26FN5O4/c1-2-25-22(30)18-8-9-20(21(14-18)33-13-12-32-11-10-24)29-16-19(27-28-29)23(31)26-15-17-6-4-3-5-7-17/h3-9,14,16H,2,10-13,15H2,1H3,(H,25,30)(H,26,31)
InChIKeyJMPWDKVOSJOFNZ-UHFFFAOYSA-N
XLogP2.31
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800032
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 87800807
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 87800570
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide
CID 87800280
N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87799992
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 87799945
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
CID 87800170
N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800708
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
1-[2-[(2,6-difluorophenyl)methoxy]-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68518230
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
CID 69369678

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide (CID 87800448) is N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)c(OCCOCCF)c1.
What is the InChIKey of N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?
The InChIKey is JMPWDKVOSJOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-2-25-22(30)18-8-9-20(21(14-18)33-13-12-32-11-10-24)29-16-19(27-28-29)23(31)26-15-17-6-4-3-5-7-17/h3-9,14,16H,2,10-13,15H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?
N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87800448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).