[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate

C18H18F3N5O6 — CID 56946606

IUPAC[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate
SMILESO=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCC(Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H18F3N5O6/c19-18(20,21)14-2-1-12(7-22-14)31-11-3-5-24(6-4-11)17(27)32-13-8-25-9-15(26(28)29)23-16(25)30-10-13/h1-2,7,9,11,13H,3-6,8,10H2/t13-/m0/s1
InChIKeyFNGOMENMUQCWIE-ZDUSSCGKSA-N
MW457.37 g/mol
LogP2.65
Rot. Bonds4

About [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate

[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 56946606) has the molecular formula C18H18F3N5O6 and a molecular weight of 457.37 g/mol. Its IUPAC name is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID56946606
Molecular FormulaC18H18F3N5O6
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate
SMILESO=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCC(Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H18F3N5O6/c19-18(20,21)14-2-1-12(7-22-14)31-11-3-5-24(6-4-11)17(27)32-13-8-25-9-15(26(28)29)23-16(25)30-10-13/h1-2,7,9,11,13H,3-6,8,10H2/t13-/m0/s1
InChIKeyFNGOMENMUQCWIE-ZDUSSCGKSA-N
XLogP2.65
TPSA121.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate (CID 56946606) is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate is O=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCC(Oc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is FNGOMENMUQCWIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F3N5O6/c19-18(20,21)14-2-1-12(7-22-14)31-11-3-5-24(6-4-11)17(27)32-13-8-25-9-15(26(28)29)23-16(25)30-10-13/h1-2,7,9,11,13H,3-6,8,10H2/t13-/m0/s1.
What are the key properties of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate?
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 457.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 56946606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).