N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide

C34H42Br2FN7O3 — CID 90766151

About N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide

N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide (PubChem CID 90766151) has the molecular formula C34H42Br2FN7O3 and a molecular weight of 775.56 g/mol. Its IUPAC name is N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
• PubChem CID: 90766151
• Molecular Formula: C34H42Br2FN7O3
• Molecular Weight: 775.56 g/mol
• Exact Mass: 773.17
• IUPAC Name: N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
• SMILES: Nc1c(Br)cc(C[C@H](NC(=O)N2CCC(n3cc(-c4ccc(F)cc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br
• InChI: InChI=1S/C34H42Br2FN7O3/c35-27-18-22(19-28(36)31(27)38)20-29(32(45)42-14-8-25(9-15-42)41-12-2-1-3-13-41)39-33(46)43-16-10-26(11-17-43)44-21-30(40-34(44)47)23-4-6-24(37)7-5-23/h4-7,18-19,21,25-26,29H,1-3,8-17,20,38H2,(H,39,46)(H,40,47)/t29-/m0/s1
• InChIKey: ZYCZZFONVPJQLW-LJAQVGFWSA-N
• XLogP: 5.52
• TPSA: 119.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide (CID 90766151) is N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide is Nc1c(Br)cc(C[C@H](NC(=O)N2CCC(n3cc(-c4ccc(F)cc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br.

What is the InChIKey of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?

The InChIKey is ZYCZZFONVPJQLW-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H42Br2FN7O3/c35-27-18-22(19-28(36)31(27)38)20-29(32(45)42-14-8-25(9-15-42)41-12-2-1-3-13-41)39-33(46)43-16-10-26(11-17-43)44-21-30(40-34(44)47)23-4-6-24(37)7-5-23/h4-7,18-19,21,25-26,29H,1-3,8-17,20,38H2,(H,39,46)(H,40,47)/t29-/m0/s1.

What are the key properties of N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide?

N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide has a molecular weight of 775.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 90766151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).