tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C25H27F3N6O2 — CID 67128169

IUPACtert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1
InChIInChI=1S/C25H27F3N6O2/c1-24(2,3)36-23(35)34-13-11-33(12-14-34)22-15-17(7-9-30-22)19-5-4-6-20(31-19)32-21-16-18(8-10-29-21)25(26,27)28/h4-10,15-16H,11-14H2,1-3H3,(H,29,31,32)
InChIKeyUHGGNHCCUMHFMF-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.36
Rot. Bonds4

About tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128169) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128169
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Nametert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1
InChIInChI=1S/C25H27F3N6O2/c1-24(2,3)36-23(35)34-13-11-33(12-14-34)22-15-17(7-9-30-22)19-5-4-6-20(31-19)32-21-16-18(8-10-29-21)25(26,27)28/h4-10,15-16H,11-14H2,1-3H3,(H,29,31,32)
InChIKeyUHGGNHCCUMHFMF-UHFFFAOYSA-N
XLogP5.36
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128169) is tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is UHGGNHCCUMHFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-24(2,3)36-23(35)34-13-11-33(12-14-34)22-15-17(7-9-30-22)19-5-4-6-20(31-19)32-21-16-18(8-10-29-21)25(26,27)28/h4-10,15-16H,11-14H2,1-3H3,(H,29,31,32).
What are the key properties of tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).