tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C110H120F4N18O6 — CID 158384226

About tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 158384226) has the molecular formula C110H120F4N18O6 and a molecular weight of 1866.28 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 158384226
• Molecular Formula: C110H120F4N18O6
• Molecular Weight: 1866.28 g/mol
• Exact Mass: 1864.96
• IUPAC Name: tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CCC1CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.CN1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C30H34FN5O3.C28H31FN4O.C26H28FN5O.C26H27FN4O/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22;1-2-21-6-4-16-33(20-21)27-14-11-25(28(34)30-15-3-5-23-18-31-32-19-23)17-24(27)10-7-22-8-12-26(29)13-9-22;1-31-13-15-32(16-14-31)25-11-8-23(26(33)28-12-2-3-21-18-29-30-19-21)17-22(25)7-4-20-5-9-24(27)10-6-20;27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34);8-9,11-14,17-19,21H,2-6,15-16,20H2,1H3,(H,30,34)(H,31,32);5-6,8-11,17-19H,2-3,12-16H2,1H3,(H,28,33)(H,29,30);7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30)
• InChIKey: GWEFRWIXDHQNRW-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 276.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.28
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 158384226) is tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CCC1CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.CN1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1.

What is the InChIKey of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is GWEFRWIXDHQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3.C28H31FN4O.C26H28FN5O.C26H27FN4O/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22;1-2-21-6-4-16-33(20-21)27-14-11-25(28(34)30-15-3-5-23-18-31-32-19-23)17-24(27)10-7-22-8-12-26(29)13-9-22;1-31-13-15-32(16-14-31)25-11-8-23(26(33)28-12-2-3-21-18-29-30-19-21)17-22(25)7-4-20-5-9-24(27)10-6-20;27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34);8-9,11-14,17-19,21H,2-6,15-16,20H2,1H3,(H,30,34)(H,31,32);5-6,8-11,17-19H,2-3,12-16H2,1H3,(H,28,33)(H,29,30);7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30).

What are the key properties of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 1866.28 g/mol, XLogP of 16.67, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 158384226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).