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

C22H34F3N5O7 — CID 155465189

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

tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 155465189) has the molecular formula C22H34F3N5O7 and a molecular weight of 537.54 g/mol. Its IUPAC name is tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 155465189
• Molecular Formula: C22H34F3N5O7
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.24
• IUPAC Name: tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H34F3N5O7/c1-20(2,3)36-18(31)29(19(32)37-21(4,5)6)15-12-14(30(33)34)16(28(9)11-10-27(7)8)26-17(15)35-13-22(23,24)25/h12H,10-11,13H2,1-9H3
• InChIKey: VZXIJMODODSYML-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 127.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 155465189) is tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N(C(=O)OC(C)(C)C)C(=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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is VZXIJMODODSYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O7/c1-20(2,3)36-18(31)29(19(32)37-21(4,5)6)15-12-14(30(33)34)16(28(9)11-10-27(7)8)26-17(15)35-13-22(23,24)25/h12H,10-11,13H2,1-9H3.

What are the key properties of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 537.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 155465189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).