1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide

C21H18FN5O2 — CID 56914470

IUPAC1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
SMILESCN(Cc1cc(-c2ccccc2)on1)C(=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C21H18FN5O2/c1-26(13-18-11-20(29-24-18)16-5-3-2-4-6-16)21(28)19-14-27(25-23-19)12-15-7-9-17(22)10-8-15/h2-11,14H,12-13H2,1H3
InChIKeyYWMOEBAXGRGOPA-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.39
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide (PubChem CID 56914470) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
PubChem CID56914470
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
SMILESCN(Cc1cc(-c2ccccc2)on1)C(=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C21H18FN5O2/c1-26(13-18-11-20(29-24-18)16-5-3-2-4-6-16)21(28)19-14-27(25-23-19)12-15-7-9-17(22)10-8-15/h2-11,14H,12-13H2,1H3
InChIKeyYWMOEBAXGRGOPA-UHFFFAOYSA-N
XLogP3.39
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 68158217
N-Ethyl-N-{2-[3-(5-fluoropyridin-2-yl)-1,2-oxazol-5-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 71007219
N-Ethyl-N-{2-[5-(5-fluoropyridin-2-yl)-1,2-oxazol-3-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
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5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
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5-(4-fluorophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
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N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 5093515
(3S,6S)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(1H-pyrrol-3-yl)piperazin-2-one
CID 76321659
N-[1-(3-Fluorobenzyl)-1H-pyrazol-4-YL]-5-phenyl-3-isoxazolecarboxamide
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US11306078, Example 1.129b
CID 141677937

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide (CID 56914470) is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide is CN(Cc1cc(-c2ccccc2)on1)C(=O)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is YWMOEBAXGRGOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-26(13-18-11-20(29-24-18)16-5-3-2-4-6-16)21(28)19-14-27(25-23-19)12-15-7-9-17(22)10-8-15/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 56914470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).