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

C21H23ClFN3O2 — CID 87920692

IUPAC[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESC[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccc(Cl)cc1N
InChIInChI=1S/C21H23ClFN3O2/c1-14-10-25(13-28-21-8-5-17(22)9-19(21)24)15(2)20(12-27)26(14)11-16-3-6-18(23)7-4-16/h3-9,14-15H,10-11,13,24H2,1-2H3/t14-,15+/m0/s1
InChIKeyBSJMZOAKARCAMM-LSDHHAIUSA-N
MW403.89 g/mol
LogP3.71
Rot. Bonds5

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

[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (PubChem CID 87920692) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
PubChem CID87920692
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESC[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccc(Cl)cc1N
InChIInChI=1S/C21H23ClFN3O2/c1-14-10-25(13-28-21-8-5-17(22)9-19(21)24)15(2)20(12-27)26(14)11-16-3-6-18(23)7-4-16/h3-9,14-15H,10-11,13,24H2,1-2H3/t14-,15+/m0/s1
InChIKeyBSJMZOAKARCAMM-LSDHHAIUSA-N
XLogP3.71
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The IUPAC name of [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (CID 87920692) is [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The canonical SMILES for [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is C[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccc(Cl)cc1N.
What is the InChIKey of [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The InChIKey is BSJMZOAKARCAMM-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-14-10-25(13-28-21-8-5-17(22)9-19(21)24)15(2)20(12-27)26(14)11-16-3-6-18(23)7-4-16/h3-9,14-15H,10-11,13,24H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone has a molecular weight of 403.89 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 87920692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).