N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C24H24F3N9O2 — CID 118640549

IUPACN-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C24H24F3N9O2/c25-24(26,27)18-8-9-28-19(12-18)14-30-23(38)21-16-36(34-32-21)11-5-4-10-35-15-20(31-33-35)22(37)29-13-17-6-2-1-3-7-17/h1-3,6-9,12,15-16H,4-5,10-11,13-14H2,(H,29,37)(H,30,38)
InChIKeyOMLQXIJYCZCRPM-UHFFFAOYSA-N
MW527.51 g/mol
LogP2.62
Rot. Bonds11

About N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640549) has the molecular formula C24H24F3N9O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640549
Molecular FormulaC24H24F3N9O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC NameN-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C24H24F3N9O2/c25-24(26,27)18-8-9-28-19(12-18)14-30-23(38)21-16-36(34-32-21)11-5-4-10-35-15-20(31-33-35)22(37)29-13-17-6-2-1-3-7-17/h1-3,6-9,12,15-16H,4-5,10-11,13-14H2,(H,29,37)(H,30,38)
InChIKeyOMLQXIJYCZCRPM-UHFFFAOYSA-N
XLogP2.62
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 58081260
1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]pyrazine-2-carboxamide
CID 3245050
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazine-2-carboxamide
CID 16190969
1-[4-(5-Methyl-pyrazol-1-ylmethyl)-benzyl]-1H-[1,2,3]triazole-4-carboxylic acid (6-amino-2,4-dimethyl-pyridin-3-ylmethyl)-amide
CID 58081254
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 650396
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640549) is N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is OMLQXIJYCZCRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O2/c25-24(26,27)18-8-9-28-19(12-18)14-30-23(38)21-16-36(34-32-21)11-5-4-10-35-15-20(31-33-35)22(37)29-13-17-6-2-1-3-7-17/h1-3,6-9,12,15-16H,4-5,10-11,13-14H2,(H,29,37)(H,30,38).
What are the key properties of N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).