[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone

C21H21F2N3O4 — CID 175255073

IUPAC[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESC[C@@H]1CN(COc2cc(F)ccc2[N+](=O)[O-])[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H21F2N3O4/c1-14-10-24(13-30-21-9-18(23)7-8-19(21)26(28)29)15(2)20(12-27)25(14)11-16-3-5-17(22)6-4-16/h3-9,14-15H,10-11,13H2,1-2H3/t14-,15+/m1/s1
InChIKeyRXYJBODIQBHGII-CABCVRRESA-N
MW417.41 g/mol
LogP3.52
Rot. Bonds6

About [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone

[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (PubChem CID 175255073) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
PubChem CID175255073
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESC[C@@H]1CN(COc2cc(F)ccc2[N+](=O)[O-])[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H21F2N3O4/c1-14-10-24(13-30-21-9-18(23)7-8-19(21)26(28)29)15(2)20(12-27)25(14)11-16-3-5-17(22)6-4-16/h3-9,14-15H,10-11,13H2,1-2H3/t14-,15+/m1/s1
InChIKeyRXYJBODIQBHGII-CABCVRRESA-N
XLogP3.52
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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 [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The IUPAC name of [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (CID 175255073) is [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The canonical SMILES for [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is C[C@@H]1CN(COc2cc(F)ccc2[N+](=O)[O-])[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The InChIKey is RXYJBODIQBHGII-CABCVRRESA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-14-10-24(13-30-21-9-18(23)7-8-19(21)26(28)29)15(2)20(12-27)25(14)11-16-3-5-17(22)6-4-16/h3-9,14-15H,10-11,13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone has a molecular weight of 417.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 175255073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).