tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate

C20H23F3N6O4 — CID 169033563

IUPACtert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Nc3ccncc3)n2)CC1C(F)(F)F
InChIInChI=1S/C20H23F3N6O4/c1-19(2,3)33-18(30)28-11-10-27(12-15(28)20(21,22)23)16-5-4-14(29(31)32)17(26-16)25-13-6-8-24-9-7-13/h4-9,15H,10-12H2,1-3H3,(H,24,25,26)
InChIKeyXWGBTBMXMAQNNB-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 169033563) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID169033563
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Nc3ccncc3)n2)CC1C(F)(F)F
InChIInChI=1S/C20H23F3N6O4/c1-19(2,3)33-18(30)28-11-10-27(12-15(28)20(21,22)23)16-5-4-14(29(31)32)17(26-16)25-13-6-8-24-9-7-13/h4-9,15H,10-12H2,1-3H3,(H,24,25,26)
InChIKeyXWGBTBMXMAQNNB-UHFFFAOYSA-N
XLogP4.12
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 137633180
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CID 16217943
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CID 44413065
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CID 11243758
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CID 2756375
CID 2756375
CID 17999304
CID 17999304
CID 50986449
CID 50986449
CID 53255702
CID 53255702
CID 10448702
CID 10448702
CID 10762096
CID 10762096
CID 34180917
CID 34180917
CID 54208510
CID 54208510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate (CID 169033563) is tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Nc3ccncc3)n2)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is XWGBTBMXMAQNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c1-19(2,3)33-18(30)28-11-10-27(12-15(28)20(21,22)23)16-5-4-14(29(31)32)17(26-16)25-13-6-8-24-9-7-13/h4-9,15H,10-12H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 169033563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).