(E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine

C18H19F3N6O3 — CID 10251740

IUPAC(E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESC[C@@]1(N2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C18H19F3N6O3/c1-17(12-24-11-15(27(28)29)23-16(24)30-17)25-6-8-26(9-7-25)22-10-13-2-4-14(5-3-13)18(19,20)21/h2-5,10-11H,6-9,12H2,1H3/b22-10+/t17-/m0/s1
InChIKeyNTTYISLFBKCWJN-KQFRHJRUSA-N
MW424.38 g/mol
LogP2.57
Rot. Bonds4

About (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine

(E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 10251740) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID10251740
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name(E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESC[C@@]1(N2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C18H19F3N6O3/c1-17(12-24-11-15(27(28)29)23-16(24)30-17)25-6-8-26(9-7-25)22-10-13-2-4-14(5-3-13)18(19,20)21/h2-5,10-11H,6-9,12H2,1H3/b22-10+/t17-/m0/s1
InChIKeyNTTYISLFBKCWJN-KQFRHJRUSA-N
XLogP2.57
TPSA89.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 10251740) is (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine is C[C@@]1(N2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is NTTYISLFBKCWJN-KQFRHJRUSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-17(12-24-11-15(27(28)29)23-16(24)30-17)25-6-8-26(9-7-25)22-10-13-2-4-14(5-3-13)18(19,20)21/h2-5,10-11H,6-9,12H2,1H3/b22-10+/t17-/m0/s1.
What are the key properties of (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 424.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 10251740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).