3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

C26H32ClF3N4OS — CID 70644777

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 70644777) has the molecular formula C26H32ClF3N4OS and a molecular weight of 541.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
• PubChem CID: 70644777
• Molecular Formula: C26H32ClF3N4OS
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.19
• IUPAC Name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
• SMILES: CC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCC[C@H](Nc2ccc(SC(F)(F)F)cc2)C1
• InChI: InChI=1S/C26H32ClF3N4OS/c1-19(17-32-13-15-33(16-14-32)23-8-4-20(27)5-9-23)25(35)34-12-2-3-22(18-34)31-21-6-10-24(11-7-21)36-26(28,29)30/h4-11,19,22,31H,2-3,12-18H2,1H3/t19?,22-/m0/s1
• InChIKey: JDUYDJDPGIFLNO-BPARTEKVSA-N
• XLogP: 5.81
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (CID 70644777) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is CC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCC[C@H](Nc2ccc(SC(F)(F)F)cc2)C1.

What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

The InChIKey is JDUYDJDPGIFLNO-BPARTEKVSA-N. The full InChI is InChI=1S/C26H32ClF3N4OS/c1-19(17-32-13-15-33(16-14-32)23-8-4-20(27)5-9-23)25(35)34-12-2-3-22(18-34)31-21-6-10-24(11-7-21)36-26(28,29)30/h4-11,19,22,31H,2-3,12-18H2,1H3/t19?,22-/m0/s1.

What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 541.08 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70644777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).