5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C25H25F7N6O4 — CID 87800215

IUPAC5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCc3ccccn3)c2CCCCCF)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F4N6O2.C2HF3O2/c24-12-4-1-2-7-19-20(22(35)29-14-17-6-3-5-13-28-17)31-32-33(19)18-10-8-16(9-11-18)21(34)30-15-23(25,26)27;3-2(4,5)1(6)7/h3,5-6,8-11,13H,1-2,4,7,12,14-15H2,(H,29,35)(H,30,34);(H,6,7)
InChIKeyXQLDBGMWQUYGSO-UHFFFAOYSA-N
MW606.50 g/mol
LogP4.20
Rot. Bonds11

About 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87800215) has the molecular formula C25H25F7N6O4 and a molecular weight of 606.50 g/mol. Its IUPAC name is 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87800215
Molecular FormulaC25H25F7N6O4
Molecular Weight606.50 g/mol
Exact Mass606.18
IUPAC Name5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCc3ccccn3)c2CCCCCF)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F4N6O2.C2HF3O2/c24-12-4-1-2-7-19-20(22(35)29-14-17-6-3-5-13-28-17)31-32-33(19)18-10-8-16(9-11-18)21(34)30-15-23(25,26)27;3-2(4,5)1(6)7/h3,5-6,8-11,13H,1-2,4,7,12,14-15H2,(H,29,35)(H,30,34);(H,6,7)
InChIKeyXQLDBGMWQUYGSO-UHFFFAOYSA-N
XLogP4.20
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
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-(5-methyl-1,2-oxazol-3-yl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69370850
4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 69395867
N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800187
1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
CID 69369678
5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4076320
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
4-(pyridin-2-ylmethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 40665030
1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134204
4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
CID 40673388
4-[3-methyl-5-(propanoylamino)pyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide;oxalic acid
CID 163327768
1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 46858085
N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800566

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87800215) is 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCc3ccccn3)c2CCCCCF)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQLDBGMWQUYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O2.C2HF3O2/c24-12-4-1-2-7-19-20(22(35)29-14-17-6-3-5-13-28-17)31-32-33(19)18-10-8-16(9-11-18)21(34)30-15-23(25,26)27;3-2(4,5)1(6)7/h3,5-6,8-11,13H,1-2,4,7,12,14-15H2,(H,29,35)(H,30,34);(H,6,7).
What are the key properties of 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 606.50 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87800215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).