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

C27H27F3N6O — CID 68548686

IUPACN-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC(NC(=O)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1)C1CCNCC1
InChIInChI=1S/C27H27F3N6O/c1-17(18-12-14-31-15-13-18)32-25(37)19-8-10-22(11-9-19)33-26-34-24-7-3-6-23(36(24)35-26)20-4-2-5-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,37)(H,33,35)
InChIKeyLNRXTAJJOCZPJA-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.28
Rot. Bonds6

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

N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 68548686) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID68548686
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC NameN-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC(NC(=O)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1)C1CCNCC1
InChIInChI=1S/C27H27F3N6O/c1-17(18-12-14-31-15-13-18)32-25(37)19-8-10-22(11-9-19)33-26-34-24-7-3-6-23(36(24)35-26)20-4-2-5-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,37)(H,33,35)
InChIKeyLNRXTAJJOCZPJA-UHFFFAOYSA-N
XLogP5.28
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 68548686) is N-(1-piperidin-4-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-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CC(NC(=O)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1)C1CCNCC1.
What is the InChIKey of N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is LNRXTAJJOCZPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-17(18-12-14-31-15-13-18)32-25(37)19-8-10-22(11-9-19)33-26-34-24-7-3-6-23(36(24)35-26)20-4-2-5-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,37)(H,33,35).
What are the key properties of N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 508.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-piperidin-4-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 68548686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).