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

C25H26F3N7O4 — CID 67128225

IUPACtert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc([N+](=O)[O-])cc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1
InChIInChI=1S/C25H26F3N7O4/c1-24(2,3)39-23(36)34-10-8-33(9-11-34)22-12-16(4-6-30-22)19-14-18(35(37)38)15-21(31-19)32-20-13-17(5-7-29-20)25(26,27)28/h4-7,12-15H,8-11H2,1-3H3,(H,29,31,32)
InChIKeyILPMQYIBJMLJOK-UHFFFAOYSA-N
MW545.52 g/mol
LogP5.27
Rot. Bonds5

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

tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128225) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128225
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Nametert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc([N+](=O)[O-])cc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1
InChIInChI=1S/C25H26F3N7O4/c1-24(2,3)39-23(36)34-10-8-33(9-11-34)22-12-16(4-6-30-22)19-14-18(35(37)38)15-21(31-19)32-20-13-17(5-7-29-20)25(26,27)28/h4-7,12-15H,8-11H2,1-3H3,(H,29,31,32)
InChIKeyILPMQYIBJMLJOK-UHFFFAOYSA-N
XLogP5.27
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128225) is tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc([N+](=O)[O-])cc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ILPMQYIBJMLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-24(2,3)39-23(36)34-10-8-33(9-11-34)22-12-16(4-6-30-22)19-14-18(35(37)38)15-21(31-19)32-20-13-17(5-7-29-20)25(26,27)28/h4-7,12-15H,8-11H2,1-3H3,(H,29,31,32).
What are the key properties of tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 545.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).