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

C22H26F3N5O4 — CID 23081239

IUPAC1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC1(CN2CCN(C(=O)CCCc3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C22H26F3N5O4/c1-21(15-29-13-18(30(32)33)26-20(29)34-21)14-27-9-11-28(12-10-27)19(31)4-2-3-16-5-7-17(8-6-16)22(23,24)25/h5-8,13H,2-4,9-12,14-15H2,1H3
InChIKeyAMSISQYGKAJRHO-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.13
Rot. Bonds7

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

1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 23081239) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID23081239
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Name1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC1(CN2CCN(C(=O)CCCc3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C22H26F3N5O4/c1-21(15-29-13-18(30(32)33)26-20(29)34-21)14-27-9-11-28(12-10-27)19(31)4-2-3-16-5-7-17(8-6-16)22(23,24)25/h5-8,13H,2-4,9-12,14-15H2,1H3
InChIKeyAMSISQYGKAJRHO-UHFFFAOYSA-N
XLogP3.13
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.13
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 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 23081239) is 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is CC1(CN2CCN(C(=O)CCCc3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is AMSISQYGKAJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-21(15-29-13-18(30(32)33)26-20(29)34-21)14-27-9-11-28(12-10-27)19(31)4-2-3-16-5-7-17(8-6-16)22(23,24)25/h5-8,13H,2-4,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 481.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 23081239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).