N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C26H25F3N6O2 — CID 44556064

IUPACN-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCC1CCNCC1)c1ccc(Nc2nc3cccc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1
InChIInChI=1S/C26H25F3N6O2/c27-26(28,29)37-21-10-6-18(7-11-21)22-2-1-3-23-33-25(34-35(22)23)32-20-8-4-19(5-9-20)24(36)31-16-17-12-14-30-15-13-17/h1-11,17,30H,12-16H2,(H,31,36)(H,32,34)
InChIKeySJHXMSIXTHGYEZ-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.77
Rot. Bonds7

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

N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 44556064) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID44556064
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCC1CCNCC1)c1ccc(Nc2nc3cccc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1
InChIInChI=1S/C26H25F3N6O2/c27-26(28,29)37-21-10-6-18(7-11-21)22-2-1-3-23-33-25(34-35(22)23)32-20-8-4-19(5-9-20)24(36)31-16-17-12-14-30-15-13-17/h1-11,17,30H,12-16H2,(H,31,36)(H,32,34)
InChIKeySJHXMSIXTHGYEZ-UHFFFAOYSA-N
XLogP4.77
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 44556064) is N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NCC1CCNCC1)c1ccc(Nc2nc3cccc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1.
What is the InChIKey of N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is SJHXMSIXTHGYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c27-26(28,29)37-21-10-6-18(7-11-21)22-2-1-3-23-33-25(34-35(22)23)32-20-8-4-19(5-9-20)24(36)31-16-17-12-14-30-15-13-17/h1-11,17,30H,12-16H2,(H,31,36)(H,32,34).
What are the key properties of N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 510.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 44556064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).