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

C21H22F4N6O3 — CID 69370850

IUPAC5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESCc1cc(NC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2CCCCCF)no1
InChIInChI=1S/C21H22F4N6O3/c1-13-11-17(29-34-13)27-20(33)18-16(5-3-2-4-10-22)31(30-28-18)15-8-6-14(7-9-15)19(32)26-12-21(23,24)25/h6-9,11H,2-5,10,12H2,1H3,(H,26,32)(H,27,29,33)
InChIKeyQKUANALTHZLHKJ-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.79
Rot. Bonds10

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

5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 69370850) has the molecular formula C21H22F4N6O3 and a molecular weight of 482.44 g/mol. Its IUPAC name is 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID69370850
Molecular FormulaC21H22F4N6O3
Molecular Weight482.44 g/mol
Exact Mass482.17
IUPAC Name5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESCc1cc(NC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2CCCCCF)no1
InChIInChI=1S/C21H22F4N6O3/c1-13-11-17(29-34-13)27-20(33)18-16(5-3-2-4-10-22)31(30-28-18)15-8-6-14(7-9-15)19(32)26-12-21(23,24)25/h6-9,11H,2-5,10,12H2,1H3,(H,26,32)(H,27,29,33)
InChIKeyQKUANALTHZLHKJ-UHFFFAOYSA-N
XLogP3.79
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.79
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

5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800215
4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 69395867
4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87800265
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
1-(3,4-dimethylphenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 16648808
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048796
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110427025
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 7535370
4-(2,5-dimethylpyrrol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 2576736
1-N-(3-methylbutyl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109048706
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2429318

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 69370850) is 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is Cc1cc(NC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2CCCCCF)no1.
What is the InChIKey of 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is QKUANALTHZLHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O3/c1-13-11-17(29-34-13)27-20(33)18-16(5-3-2-4-10-22)31(30-28-18)15-8-6-14(7-9-15)19(32)26-12-21(23,24)25/h6-9,11H,2-5,10,12H2,1H3,(H,26,32)(H,27,29,33).
What are the key properties of 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 482.44 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoropentyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 69370850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).