4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one

C35H34Cl2F2N4O3 — CID 159588758

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one (PubChem CID 159588758) has the molecular formula C35H34Cl2F2N4O3 and a molecular weight of 667.58 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one
• PubChem CID: 159588758
• Molecular Formula: C35H34Cl2F2N4O3
• Molecular Weight: 667.58 g/mol
• Exact Mass: 666.20
• IUPAC Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one
• SMILES: CC(=O)CC(NCc1ccc(F)c(F)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C35H34Cl2F2N4O3/c1-22(46)16-32(40-20-23-3-10-30(38)31(39)18-23)26-6-11-34-33(19-26)41-35(43(34)21-24-2-9-28(36)29(37)17-24)25-4-7-27(8-5-25)42(12-14-44)13-15-45/h2-11,17-19,32,40,44-45H,12-16,20-21H2,1H3
• InChIKey: PSMAGFLQTPOEEB-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 90.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.58
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one (CID 159588758) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one.

What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one is CC(=O)CC(NCc1ccc(F)c(F)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

The InChIKey is PSMAGFLQTPOEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2F2N4O3/c1-22(46)16-32(40-20-23-3-10-30(38)31(39)18-23)26-6-11-34-33(19-26)41-35(43(34)21-24-2-9-28(36)29(37)17-24)25-4-7-27(8-5-25)42(12-14-44)13-15-45/h2-11,17-19,32,40,44-45H,12-16,20-21H2,1H3.

What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one has a molecular weight of 667.58 g/mol, XLogP of 6.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one is sourced from PubChem (CID 159588758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).