N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide

C28H29F3N8O2 — CID 70902964

About N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide

N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide (PubChem CID 70902964) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 70902964
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
• SMILES: Cc1ncc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C28H29F3N8O2/c1-18(2)37-7-9-38(10-8-37)23-11-21(14-32-16-23)25-17-39(36-35-25)26-13-22(15-33-19(26)3)34-27(40)20-5-4-6-24(12-20)41-28(29,30)31/h4-6,11-18H,7-10H2,1-3H3,(H,34,40)
• InChIKey: ULHIKYZRQOCIMF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide (CID 70902964) is N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide is Cc1ncc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1.

What is the InChIKey of N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

The InChIKey is ULHIKYZRQOCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-18(2)37-7-9-38(10-8-37)23-11-21(14-32-16-23)25-17-39(36-35-25)26-13-22(15-33-19(26)3)34-27(40)20-5-4-6-24(12-20)41-28(29,30)31/h4-6,11-18H,7-10H2,1-3H3,(H,34,40).

What are the key properties of N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 566.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 70902964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).