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

C23H26FN3O4 — CID 174532702

IUPAC[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESCc1cc([N+](=O)[O-])cc(C)c1OCN1C[C@@H](C)N(Cc2ccc(F)cc2)C(=C=O)[C@@H]1C
InChIInChI=1S/C23H26FN3O4/c1-15-9-21(27(29)30)10-16(2)23(15)31-14-25-11-17(3)26(22(13-28)18(25)4)12-19-5-7-20(24)8-6-19/h5-10,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1
InChIKeyOFXWWPYKVIIYFG-MSOLQXFVSA-N
MW427.48 g/mol
LogP4.00
Rot. Bonds6

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

[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (PubChem CID 174532702) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
PubChem CID174532702
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESCc1cc([N+](=O)[O-])cc(C)c1OCN1C[C@@H](C)N(Cc2ccc(F)cc2)C(=C=O)[C@@H]1C
InChIInChI=1S/C23H26FN3O4/c1-15-9-21(27(29)30)10-16(2)23(15)31-14-25-11-17(3)26(22(13-28)18(25)4)12-19-5-7-20(24)8-6-19/h5-10,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1
InChIKeyOFXWWPYKVIIYFG-MSOLQXFVSA-N
XLogP4.00
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.00
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-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The IUPAC name of [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (CID 174532702) is [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The canonical SMILES for [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is Cc1cc([N+](=O)[O-])cc(C)c1OCN1C[C@@H](C)N(Cc2ccc(F)cc2)C(=C=O)[C@@H]1C.
What is the InChIKey of [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The InChIKey is OFXWWPYKVIIYFG-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-15-9-21(27(29)30)10-16(2)23(15)31-14-25-11-17(3)26(22(13-28)18(25)4)12-19-5-7-20(24)8-6-19/h5-10,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone has a molecular weight of 427.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 174532702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).