3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C39H44ClF3N8O2 — CID 89371030

About 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 89371030) has the molecular formula C39H44ClF3N8O2 and a molecular weight of 749.28 g/mol. Its IUPAC name is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 89371030
• Molecular Formula: C39H44ClF3N8O2
• Molecular Weight: 749.28 g/mol
• Exact Mass: 748.32
• IUPAC Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: [H]/N=C/N1CCCC(Cn2c(C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)nc3ccccc32)C1
• InChI: InChI=1S/C39H44ClF3N8O2/c40-31-20-26(19-30(36(31)45)39(41,42)43)18-28(37-46-33-9-3-4-10-34(33)51(37)23-25-6-5-14-48(22-25)24-44)21-35(52)49-15-12-29(13-16-49)50-17-11-27-7-1-2-8-32(27)47-38(50)53/h1-4,7-10,19-20,24-25,28-29,44H,5-6,11-18,21-23,45H2,(H,47,53)/b44-24+
• InChIKey: RLSAVMGKWNWLET-KYVOTQRUSA-N
• XLogP: 7.41
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.28
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 89371030) is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is [H]/N=C/N1CCCC(Cn2c(C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)nc3ccccc32)C1.

What is the InChIKey of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is RLSAVMGKWNWLET-KYVOTQRUSA-N. The full InChI is InChI=1S/C39H44ClF3N8O2/c40-31-20-26(19-30(36(31)45)39(41,42)43)18-28(37-46-33-9-3-4-10-34(33)51(37)23-25-6-5-14-48(22-25)24-44)21-35(52)49-15-12-29(13-16-49)50-17-11-27-7-1-2-8-32(27)47-38(50)53/h1-4,7-10,19-20,24-25,28-29,44H,5-6,11-18,21-23,45H2,(H,47,53)/b44-24+.

What are the key properties of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 749.28 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-[(1-methanimidoylpiperidin-3-yl)methyl]benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 89371030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).