1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea

C35H36Cl2FN7OS — CID 88622211

About 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea

1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea (PubChem CID 88622211) has the molecular formula C35H36Cl2FN7OS and a molecular weight of 692.69 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea
• PubChem CID: 88622211
• Molecular Formula: C35H36Cl2FN7OS
• Molecular Weight: 692.69 g/mol
• Exact Mass: 691.21
• IUPAC Name: 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea
• SMILES: O=C(NSCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)Nc1ccccc1NCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C35H36Cl2FN7OS/c36-28-14-11-25(21-29(28)37)22-39-30-5-1-2-6-31(30)42-35(46)43-47-20-19-44-17-15-27(16-18-44)40-34-41-32-7-3-4-8-33(32)45(34)23-24-9-12-26(38)13-10-24/h1-14,21,27,39H,15-20,22-23H2,(H,40,41)(H2,42,43,46)
• InChIKey: YFXXVTBMIBGYHK-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 86.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea?

The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea (CID 88622211) is 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea.

What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea?

The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea is O=C(NSCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)Nc1ccccc1NCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea?

The InChIKey is YFXXVTBMIBGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2FN7OS/c36-28-14-11-25(21-29(28)37)22-39-30-5-1-2-6-31(30)42-35(46)43-47-20-19-44-17-15-27(16-18-44)40-34-41-32-7-3-4-8-33(32)45(34)23-24-9-12-26(38)13-10-24/h1-14,21,27,39H,15-20,22-23H2,(H,40,41)(H2,42,43,46).

What are the key properties of 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea?

1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea has a molecular weight of 692.69 g/mol, XLogP of 8.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3,4-dichlorophenyl)methylamino]phenyl]-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylsulfanyl]urea is sourced from PubChem (CID 88622211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).