N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C26H26F3N7O — CID 59186292

IUPACN-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C26H26F3N7O/c27-26(28,29)20-4-1-3-19(17-20)22-5-2-6-23-33-25(34-36(22)23)32-21-9-7-18(8-10-21)24(37)31-13-16-35-14-11-30-12-15-35/h1-10,17,30H,11-16H2,(H,31,37)(H,32,34)
InChIKeyGDCSBFYMIUHYMJ-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.79
Rot. Bonds7

About N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59186292) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID59186292
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC NameN-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C26H26F3N7O/c27-26(28,29)20-4-1-3-19(17-20)22-5-2-6-23-33-25(34-36(22)23)32-21-9-7-18(8-10-21)24(37)31-13-16-35-14-11-30-12-15-35/h1-10,17,30H,11-16H2,(H,31,37)(H,32,34)
InChIKeyGDCSBFYMIUHYMJ-UHFFFAOYSA-N
XLogP3.79
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59186292) is N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1.
What is the InChIKey of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is GDCSBFYMIUHYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c27-26(28,29)20-4-1-3-19(17-20)22-5-2-6-23-33-25(34-36(22)23)32-21-9-7-18(8-10-21)24(37)31-13-16-35-14-11-30-12-15-35/h1-10,17,30H,11-16H2,(H,31,37)(H,32,34).
What are the key properties of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 509.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59186292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).