tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate

C17H17F3N4O5 — CID 155586353

IUPACtert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O5/c1-16(2,3)29-15(25)23-11-5-4-9(8-10(11)17(18,19)20)28-12-6-7-22-14(21)13(12)24(26)27/h4-8H,1-3H3,(H2,21,22)(H,23,25)
InChIKeyUTKULQWAGWJUBW-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 155586353) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
PubChem CID155586353
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Nametert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O5/c1-16(2,3)29-15(25)23-11-5-4-9(8-10(11)17(18,19)20)28-12-6-7-22-14(21)13(12)24(26)27/h4-8H,1-3H3,(H2,21,22)(H,23,25)
InChIKeyUTKULQWAGWJUBW-UHFFFAOYSA-N
XLogP4.73
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate (CID 155586353) is tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UTKULQWAGWJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c1-16(2,3)29-15(25)23-11-5-4-9(8-10(11)17(18,19)20)28-12-6-7-22-14(21)13(12)24(26)27/h4-8H,1-3H3,(H2,21,22)(H,23,25).
What are the key properties of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 414.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 155586353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).