N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C32H34Br2N6O4 — CID 22945331

About N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 22945331) has the molecular formula C32H34Br2N6O4 and a molecular weight of 726.47 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• PubChem CID: 22945331
• Molecular Formula: C32H34Br2N6O4
• Molecular Weight: 726.47 g/mol
• Exact Mass: 724.10
• IUPAC Name: N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C32H34Br2N6O4/c33-24-18-21(19-25(34)29(24)41)20-27(30(42)38-16-14-37(15-17-38)22-6-2-1-3-7-22)36-31(43)39-12-10-23(11-13-39)40-28-9-5-4-8-26(28)35-32(40)44/h1-9,18-19,23,27,41H,10-17,20H2,(H,35,44)(H,36,43)/t27-/m1/s1
• InChIKey: DTYAISJWGQJWJI-HHHXNRCGSA-N
• XLogP: 4.87
• TPSA: 113.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.47
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 22945331) is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The InChIKey is DTYAISJWGQJWJI-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H34Br2N6O4/c33-24-18-21(19-25(34)29(24)41)20-27(30(42)38-16-14-37(15-17-38)22-6-2-1-3-7-22)36-31(43)39-12-10-23(11-13-39)40-28-9-5-4-8-26(28)35-32(40)44/h1-9,18-19,23,27,41H,10-17,20H2,(H,35,44)(H,36,43)/t27-/m1/s1.

What are the key properties of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 726.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).