1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

C30H36ClF2N5O4 — CID 175920658

About 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 175920658) has the molecular formula C30H36ClF2N5O4 and a molecular weight of 604.10 g/mol. Its IUPAC name is 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 175920658
• Molecular Formula: C30H36ClF2N5O4
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.24
• IUPAC Name: 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)n(N2C(=O)CCCC2=O)c2cccc(CCCC3CCN(C(=O)[C@@H](N)Cc4ccc(F)c(F)c4)CC3)c21
• InChI: InChI=1S/C30H35F2N5O4.ClH/c1-34-28-21(7-3-8-25(28)36(30(34)41)37-26(38)9-4-10-27(37)39)6-2-5-19-13-15-35(16-14-19)29(40)24(33)18-20-11-12-22(31)23(32)17-20;/h3,7-8,11-12,17,19,24H,2,4-6,9-10,13-16,18,33H2,1H3;1H/t24-;/m0./s1
• InChIKey: YARAEJQXDCXYAX-JIDHJSLPSA-N
• XLogP: 3.35
• TPSA: 110.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 175920658) is 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(N2C(=O)CCCC2=O)c2cccc(CCCC3CCN(C(=O)[C@@H](N)Cc4ccc(F)c(F)c4)CC3)c21.

What is the InChIKey of 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is YARAEJQXDCXYAX-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H35F2N5O4.ClH/c1-34-28-21(7-3-8-25(28)36(30(34)41)37-26(38)9-4-10-27(37)39)6-2-5-19-13-15-35(16-14-19)29(40)24(33)18-20-11-12-22(31)23(32)17-20;/h3,7-8,11-12,17,19,24H,2,4-6,9-10,13-16,18,33H2,1H3;1H/t24-;/m0./s1.

What are the key properties of 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 604.10 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 175920658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).