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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Related Compounds

tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate
CID 155586386
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
4-(3-fluorophenoxy)-3-nitropyridin-2-amine
CID 141144009
4-(4-aminophenoxy)-3-nitropyridin-2-amine;ethane
CID 91101107
3-[(2-amino-3-nitro-4-pyridinyl)oxy]benzamide
CID 59588847
tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine
CID 159975113
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231

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).