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

C19H20F3N5O4 — CID 23081390

IUPAC4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC1(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C(=O)C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H20F3N5O4/c1-18(12-26-9-15(27(29)30)23-17(26)31-18)11-24-6-7-25(16(28)10-24)8-13-2-4-14(5-3-13)19(20,21)22/h2-5,9H,6-8,10-12H2,1H3
InChIKeyKQHOPGSKFWWLCY-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.31
Rot. Bonds5

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

4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 23081390) has the molecular formula C19H20F3N5O4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID23081390
Molecular FormulaC19H20F3N5O4
Molecular Weight439.39 g/mol
Exact Mass439.15
IUPAC Name4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC1(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C(=O)C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H20F3N5O4/c1-18(12-26-9-15(27(29)30)23-17(26)31-18)11-24-6-7-25(16(28)10-24)8-13-2-4-14(5-3-13)19(20,21)22/h2-5,9H,6-8,10-12H2,1H3
InChIKeyKQHOPGSKFWWLCY-UHFFFAOYSA-N
XLogP2.31
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 23081390) is 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CC1(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C(=O)C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is KQHOPGSKFWWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4/c1-18(12-26-9-15(27(29)30)23-17(26)31-18)11-24-6-7-25(16(28)10-24)8-13-2-4-14(5-3-13)19(20,21)22/h2-5,9H,6-8,10-12H2,1H3.
What are the key properties of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 439.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 23081390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).