N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide

C28H31F3N8O2 — CID 53464781

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 53464781) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide
• PubChem CID: 53464781
• Molecular Formula: C28H31F3N8O2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(CC(F)(F)F)CC3)c2)nn1
• InChI: InChI=1S/C28H31F3N8O2/c1-18-5-6-19(26(40)33-25-13-24(41-35-25)27(2,3)4)12-23(18)39-16-22(34-36-39)20-11-21(15-32-14-20)38-9-7-37(8-10-38)17-28(29,30)31/h5-6,11-16H,7-10,17H2,1-4H3,(H,33,35,40)
• InChIKey: BWTXZFVMPJLBNL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide (CID 53464781) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(CC(F)(F)F)CC3)c2)nn1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide?

The InChIKey is BWTXZFVMPJLBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-18-5-6-19(26(40)33-25-13-24(41-35-25)27(2,3)4)12-23(18)39-16-22(34-36-39)20-11-21(15-32-14-20)38-9-7-37(8-10-38)17-28(29,30)31/h5-6,11-16H,7-10,17H2,1-4H3,(H,33,35,40).

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 53464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).