tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate

C25H26F6N8O2 — CID 134197887

IUPACtert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C25H26F6N8O2/c1-23(2,3)41-22(40)34-15-6-5-11-39(13-15)21-37-19(16-7-4-8-17(35-16)24(26,27)28)36-20(38-21)33-14-9-10-32-18(12-14)25(29,30)31/h4,7-10,12,15H,5-6,11,13H2,1-3H3,(H,34,40)(H,32,33,36,37,38)
InChIKeyVTNCMZAGGMOZEN-UHFFFAOYSA-N
MW584.53 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 134197887) has the molecular formula C25H26F6N8O2 and a molecular weight of 584.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate
PubChem CID134197887
Molecular FormulaC25H26F6N8O2
Molecular Weight584.53 g/mol
Exact Mass584.21
IUPAC Nametert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C25H26F6N8O2/c1-23(2,3)41-22(40)34-15-6-5-11-39(13-15)21-37-19(16-7-4-8-17(35-16)24(26,27)28)36-20(38-21)33-14-9-10-32-18(12-14)25(29,30)31/h4,7-10,12,15H,5-6,11,13H2,1-3H3,(H,34,40)(H,32,33,36,37,38)
InChIKeyVTNCMZAGGMOZEN-UHFFFAOYSA-N
XLogP5.60
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate (CID 134197887) is tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is VTNCMZAGGMOZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N8O2/c1-23(2,3)41-22(40)34-15-6-5-11-39(13-15)21-37-19(16-7-4-8-17(35-16)24(26,27)28)36-20(38-21)33-14-9-10-32-18(12-14)25(29,30)31/h4,7-10,12,15H,5-6,11,13H2,1-3H3,(H,34,40)(H,32,33,36,37,38).
What are the key properties of tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 584.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 134197887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).