tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate

C26H28F3N5O2 — CID 66836727

IUPACtert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)c2)CC1
InChIInChI=1S/C26H28F3N5O2/c1-25(2,3)36-24(35)34-14-12-33(13-15-34)20-7-4-6-18(16-20)21-8-5-9-22(31-21)32-23-17-19(10-11-30-23)26(27,28)29/h4-11,16-17H,12-15H2,1-3H3,(H,30,31,32)
InChIKeyDZZNDEZBZQTVGK-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate (PubChem CID 66836727) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate
PubChem CID66836727
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Nametert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)c2)CC1
InChIInChI=1S/C26H28F3N5O2/c1-25(2,3)36-24(35)34-14-12-33(13-15-34)20-7-4-6-18(16-20)21-8-5-9-22(31-21)32-23-17-19(10-11-30-23)26(27,28)29/h4-11,16-17H,12-15H2,1-3H3,(H,30,31,32)
InChIKeyDZZNDEZBZQTVGK-UHFFFAOYSA-N
XLogP5.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate (CID 66836727) is tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
The InChIKey is DZZNDEZBZQTVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-25(2,3)36-24(35)34-14-12-33(13-15-34)20-7-4-6-18(16-20)21-8-5-9-22(31-21)32-23-17-19(10-11-30-23)26(27,28)29/h4-11,16-17H,12-15H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate has a molecular weight of 499.54 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66836727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).