4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one

C136H177ClF12N22O7S — CID 159199997

About 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one

4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 159199997) has the molecular formula C136H177ClF12N22O7S and a molecular weight of 2527.55 g/mol. Its IUPAC name is 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
• PubChem CID: 159199997
• Molecular Formula: C136H177ClF12N22O7S
• Molecular Weight: 2527.55 g/mol
• Exact Mass: 2525.34
• IUPAC Name: 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
• SMILES: C.Cc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1.Cc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C28H37F3N4O.C27H34ClN5O.C27H34F3N5O3.C27H35F3N4OS.C26H33F3N4O.CH4/c1-20-4-8-25(9-5-20)34-16-14-33(15-17-34)19-22(3)27(36)35-12-10-23(11-13-35)32-24-7-6-21(2)26(18-24)28(29,30)31;1-21-19-25(7-4-22(21)20-29)30-24-10-13-33(14-11-24)27(34)3-2-12-31-15-17-32(18-16-31)26-8-5-23(28)6-9-26;1-19-3-6-23(7-4-19)33-15-13-32(14-16-33)18-20(2)26(36)34-11-9-21(10-12-34)31-22-5-8-25(35(37)38)24(17-22)27(28,29)30;1-21-4-8-24(9-5-21)33-19-17-32(18-20-33)14-2-3-26(35)34-15-12-23(13-16-34)31-22-6-10-25(11-7-22)36-27(28,29)30;1-20-7-8-22(19-24(20)26(27,28)29)30-21-9-13-33(14-10-21)25(34)11-12-31-15-17-32(18-16-31)23-5-3-2-4-6-23;/h4-9,18,22-23,32H,10-17,19H2,1-3H3;4-9,19,24,30H,2-3,10-18H2,1H3;3-8,17,20-21,31H,9-16,18H2,1-2H3;4-11,23,31H,2-3,12-20H2,1H3;2-8,19,21,30H,9-18H2,1H3;1H4/t;;20-;;;/m..0.../s1
• InChIKey: KPDXZUCQZBGGOZ-NCVCSZAXSA-N
• XLogP: 25.37
• TPSA: 261.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.55
LogP ≤ 5	25.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?

The IUPAC name of 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one (CID 159199997) is 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one is C.Cc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1.Cc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?

The InChIKey is KPDXZUCQZBGGOZ-NCVCSZAXSA-N. The full InChI is InChI=1S/C28H37F3N4O.C27H34ClN5O.C27H34F3N5O3.C27H35F3N4OS.C26H33F3N4O.CH4/c1-20-4-8-25(9-5-20)34-16-14-33(15-17-34)19-22(3)27(36)35-12-10-23(11-13-35)32-24-7-6-21(2)26(18-24)28(29,30)31;1-21-19-25(7-4-22(21)20-29)30-24-10-13-33(14-11-24)27(34)3-2-12-31-15-17-32(18-16-31)26-8-5-23(28)6-9-26;1-19-3-6-23(7-4-19)33-15-13-32(14-16-33)18-20(2)26(36)34-11-9-21(10-12-34)31-22-5-8-25(35(37)38)24(17-22)27(28,29)30;1-21-4-8-24(9-5-21)33-19-17-32(18-20-33)14-2-3-26(35)34-15-12-23(13-16-34)31-22-6-10-25(11-7-22)36-27(28,29)30;1-20-7-8-22(19-24(20)26(27,28)29)30-21-9-13-33(14-10-21)25(34)11-12-31-15-17-32(18-16-31)23-5-3-2-4-6-23;/h4-9,18,22-23,32H,10-17,19H2,1-3H3;4-9,19,24,30H,2-3,10-18H2,1H3;3-8,17,20-21,31H,9-16,18H2,1-2H3;4-11,23,31H,2-3,12-20H2,1H3;2-8,19,21,30H,9-18H2,1H3;1H4/t;;20-;;;/m..0.../s1.

What are the key properties of 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?

4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 2527.55 g/mol, XLogP of 25.37, 34 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 159199997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).