[(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone

C27H34ClFN4O2 — CID 87920430

About [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone

[(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (PubChem CID 87920430) has the molecular formula C27H34ClFN4O2 and a molecular weight of 501.05 g/mol. Its IUPAC name is [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

Molecular Properties

• Compound Name: [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
• PubChem CID: 87920430
• Molecular Formula: C27H34ClFN4O2
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.24
• IUPAC Name: [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
• SMILES: C[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccc(Cl)cc1CN1CCN(C)CC1
• InChI: InChI=1S/C27H34ClFN4O2/c1-20-15-32(21(2)26(18-34)33(20)16-22-4-7-25(29)8-5-22)19-35-27-9-6-24(28)14-23(27)17-31-12-10-30(3)11-13-31/h4-9,14,20-21H,10-13,15-17,19H2,1-3H3/t20-,21+/m0/s1
• InChIKey: DKULUIRSNOCANN-LEWJYISDSA-N
• XLogP: 3.87
• TPSA: 39.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?

The IUPAC name of [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (CID 87920430) is [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

What is the SMILES notation for [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?

The canonical SMILES for [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]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)cc1CN1CCN(C)CC1.

What is the InChIKey of [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?

The InChIKey is DKULUIRSNOCANN-LEWJYISDSA-N. The full InChI is InChI=1S/C27H34ClFN4O2/c1-20-15-32(21(2)26(18-34)33(20)16-22-4-7-25(29)8-5-22)19-35-27-9-6-24(28)14-23(27)17-31-12-10-30(3)11-13-31/h4-9,14,20-21H,10-13,15-17,19H2,1-3H3/t20-,21+/m0/s1.

What are the key properties of [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?

[(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone has a molecular weight of 501.05 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 87920430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).