3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide

C71H69Cl4FN10O3 — CID 87584254

About 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide

3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide (PubChem CID 87584254) has the molecular formula C71H69Cl4FN10O3 and a molecular weight of 1271.21 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide.

Molecular Properties

• Compound Name: 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide
• PubChem CID: 87584254
• Molecular Formula: C71H69Cl4FN10O3
• Molecular Weight: 1271.21 g/mol
• Exact Mass: 1268.43
• IUPAC Name: 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide
• SMILES: O=C(NCc1ccc(F)cc1)C(N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)C(C(=O)N1CCN(Cc2ccccc2)CC1)(C(C(=O)NCCc1ccccc1)N1CCn2cccc2C1c1ccccc1Cl)N1CCn2cccc2C1c1ccccc1Cl
• InChI: InChI=1S/C71H69Cl4FN10O3/c72-56-20-9-7-18-54(56)64-61-23-12-34-81(61)41-44-85(64)66(68(87)77-32-31-49-14-3-1-4-15-49)71(70(89)83-38-36-79(37-39-83)48-51-16-5-2-6-17-51,86-45-42-82-35-13-24-62(82)65(86)55-19-8-10-21-57(55)73)67(69(88)78-47-50-25-28-53(76)29-26-50)84-43-40-80-33-11-22-60(80)63(84)52-27-30-58(74)59(75)46-52/h1-30,33-35,46,63-67H,31-32,36-45,47-48H2,(H,77,87)(H,78,88)
• InChIKey: FAWVBOZAXZUUFZ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.21
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide?

The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide (CID 87584254) is 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide.

What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide?

The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide is O=C(NCc1ccc(F)cc1)C(N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)C(C(=O)N1CCN(Cc2ccccc2)CC1)(C(C(=O)NCCc1ccccc1)N1CCn2cccc2C1c1ccccc1Cl)N1CCn2cccc2C1c1ccccc1Cl.

What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide?

The InChIKey is FAWVBOZAXZUUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H69Cl4FN10O3/c72-56-20-9-7-18-54(56)64-61-23-12-34-81(61)41-44-85(64)66(68(87)77-32-31-49-14-3-1-4-15-49)71(70(89)83-38-36-79(37-39-83)48-51-16-5-2-6-17-51,86-45-42-82-35-13-24-62(82)65(86)55-19-8-10-21-57(55)73)67(69(88)78-47-50-25-28-53(76)29-26-50)84-43-40-80-33-11-22-60(80)63(84)52-27-30-58(74)59(75)46-52/h1-30,33-35,46,63-67H,31-32,36-45,47-48H2,(H,77,87)(H,78,88).

What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide?

3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide has a molecular weight of 1271.21 g/mol, XLogP of 11.95, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzylpiperazine-1-carbonyl)-3,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]-N'-(2-phenylethyl)pentanediamide is sourced from PubChem (CID 87584254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).