tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

C17H26F3N5O5 — CID 118861418

IUPACtert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26F3N5O5/c1-16(2,3)30-15(26)21-11-9-12(25(27)28)13(24(6)8-7-23(4)5)22-14(11)29-10-17(18,19)20/h9H,7-8,10H2,1-6H3,(H,21,26)
InChIKeyGKRCRCUECALWPT-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (PubChem CID 118861418) has the molecular formula C17H26F3N5O5 and a molecular weight of 437.42 g/mol. Its IUPAC name is tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
PubChem CID118861418
Molecular FormulaC17H26F3N5O5
Molecular Weight437.42 g/mol
Exact Mass437.19
IUPAC Nametert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26F3N5O5/c1-16(2,3)30-15(26)21-11-9-12(25(27)28)13(24(6)8-7-23(4)5)22-14(11)29-10-17(18,19)20/h9H,7-8,10H2,1-6H3,(H,21,26)
InChIKeyGKRCRCUECALWPT-UHFFFAOYSA-N
XLogP3.28
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (CID 118861418) is tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The InChIKey is GKRCRCUECALWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O5/c1-16(2,3)30-15(26)21-11-9-12(25(27)28)13(24(6)8-7-23(4)5)22-14(11)29-10-17(18,19)20/h9H,7-8,10H2,1-6H3,(H,21,26).
What are the key properties of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate has a molecular weight of 437.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 118861418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).