tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

C28H27F3N8O4 — CID 142442224

About tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 142442224) has the molecular formula C28H27F3N8O4 and a molecular weight of 596.57 g/mol. Its IUPAC name is tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
• PubChem CID: 142442224
• Molecular Formula: C28H27F3N8O4
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.21
• IUPAC Name: tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cc(Oc2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)n3)c2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N8O4/c1-27(2,3)43-26(41)33-14-16-11-21(28(29,30)31)36-23(12-16)42-18-9-10-32-20(13-18)25(40)37-22-6-4-5-19(35-22)24-38-34-15-39(24)17-7-8-17/h4-6,9-13,15,17H,7-8,14H2,1-3H3,(H,33,41)(H,35,37,40)
• InChIKey: YMBVIUKEBDSADT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (CID 142442224) is tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Oc2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)n3)c2)nc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?

The InChIKey is YMBVIUKEBDSADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O4/c1-27(2,3)43-26(41)33-14-16-11-21(28(29,30)31)36-23(12-16)42-18-9-10-32-20(13-18)25(40)37-22-6-4-5-19(35-22)24-38-34-15-39(24)17-7-8-17/h4-6,9-13,15,17H,7-8,14H2,1-3H3,(H,33,41)(H,35,37,40).

What are the key properties of tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?

tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 596.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[2-[[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 142442224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).