N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

C29H26F3N5O2 — CID 72545199

About N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide (PubChem CID 72545199) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
• PubChem CID: 72545199
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12
• InChI: InChI=1S/C29H26F3N5O2/c1-19-5-6-21(16-20(19)8-10-27-35-34-26-4-2-3-13-37(26)27)28(39)33-23-9-7-22(25(17-23)29(30,31)32)18-36-14-11-24(38)12-15-36/h2-7,9,13,16-17,24,38H,11-12,14-15,18H2,1H3,(H,33,39)
• InChIKey: UCRXTOMLYFTBHY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

The IUPAC name of N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide (CID 72545199) is N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide.

What is the SMILES notation for N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

The canonical SMILES for N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12.

What is the InChIKey of N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

The InChIKey is UCRXTOMLYFTBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-19-5-6-21(16-20(19)8-10-27-35-34-26-4-2-3-13-37(26)27)28(39)33-23-9-7-22(25(17-23)29(30,31)32)18-36-14-11-24(38)12-15-36/h2-7,9,13,16-17,24,38H,11-12,14-15,18H2,1H3,(H,33,39).

What are the key properties of N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide has a molecular weight of 533.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 72545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).