1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C24H23F4N9O2 — CID 118640380

IUPAC1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C24H23F4N9O2/c25-18(13-37-15-21(33-35-37)22(38)30-11-16-4-2-1-3-5-16)7-9-36-14-20(32-34-36)23(39)31-12-19-10-17(6-8-29-19)24(26,27)28/h1-6,8,10,14-15,18H,7,9,11-13H2,(H,30,38)(H,31,39)
InChIKeyZVPXTXKHFDRVOP-UHFFFAOYSA-N
MW545.50 g/mol
LogP2.57
Rot. Bonds11

About 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118640380) has the molecular formula C24H23F4N9O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118640380
Molecular FormulaC24H23F4N9O2
Molecular Weight545.50 g/mol
Exact Mass545.19
IUPAC Name1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C24H23F4N9O2/c25-18(13-37-15-21(33-35-37)22(38)30-11-16-4-2-1-3-5-16)7-9-36-14-20(32-34-36)23(39)31-12-19-10-17(6-8-29-19)24(26,27)28/h1-6,8,10,14-15,18H,7,9,11-13H2,(H,30,38)(H,31,39)
InChIKeyZVPXTXKHFDRVOP-UHFFFAOYSA-N
XLogP2.57
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 3185083
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118640380) is 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)nn1.
What is the InChIKey of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is ZVPXTXKHFDRVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9O2/c25-18(13-37-15-21(33-35-37)22(38)30-11-16-4-2-1-3-5-16)7-9-36-14-20(32-34-36)23(39)31-12-19-10-17(6-8-29-19)24(26,27)28/h1-6,8,10,14-15,18H,7,9,11-13H2,(H,30,38)(H,31,39).
What are the key properties of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 545.50 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).