4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one

C32H38F2N4O3S — CID 144994265

About 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one

4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one (PubChem CID 144994265) has the molecular formula C32H38F2N4O3S and a molecular weight of 596.74 g/mol. Its IUPAC name is 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one
• PubChem CID: 144994265
• Molecular Formula: C32H38F2N4O3S
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.26
• IUPAC Name: 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one
• SMILES: O=C(CCCN1CCN(c2ccc(CF)cc2)CC1)N1CCC(Nc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C32H38F2N4O3S/c33-24-25-3-9-29(10-4-25)37-22-20-36(21-23-37)17-1-2-32(39)38-18-15-28(16-19-38)35-27-7-13-31(14-8-27)42(40,41)30-11-5-26(34)6-12-30/h3-14,28,35H,1-2,15-24H2
• InChIKey: LEHWHKWAHKYJHZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one (CID 144994265) is 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(CF)cc2)CC1)N1CCC(Nc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)CC1.

What is the InChIKey of 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?

The InChIKey is LEHWHKWAHKYJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O3S/c33-24-25-3-9-29(10-4-25)37-22-20-36(21-23-37)17-1-2-32(39)38-18-15-28(16-19-38)35-27-7-13-31(14-8-27)42(40,41)30-11-5-26(34)6-12-30/h3-14,28,35H,1-2,15-24H2.

What are the key properties of 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?

4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one has a molecular weight of 596.74 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 144994265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).