4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one

C41H50F2N4O — CID 157214534

About 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one

4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one (PubChem CID 157214534) has the molecular formula C41H50F2N4O and a molecular weight of 652.87 g/mol. Its IUPAC name is 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one.

Molecular Properties

• Compound Name: 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one
• PubChem CID: 157214534
• Molecular Formula: C41H50F2N4O
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.40
• IUPAC Name: 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one
• SMILES: CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(F)c(F)c4)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C41H50F2N4O/c1-4-14-46(15-5-2)34-10-7-32(8-11-34)40-45-38-21-33(37(16-27(3)48)44-25-28-6-12-35(42)36(43)20-28)9-13-39(38)47(40)26-41-22-29-17-30(23-41)19-31(18-29)24-41/h6-13,20-21,29-31,37,44H,4-5,14-19,22-26H2,1-3H3
• InChIKey: URSPSZAZYDNABQ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

The IUPAC name of 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one (CID 157214534) is 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one.

What is the SMILES notation for 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

The canonical SMILES for 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(F)c(F)c4)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

The InChIKey is URSPSZAZYDNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F2N4O/c1-4-14-46(15-5-2)34-10-7-32(8-11-34)40-45-38-21-33(37(16-27(3)48)44-25-28-6-12-35(42)36(43)20-28)9-13-39(38)47(40)26-41-22-29-17-30(23-41)19-31(18-29)24-41/h6-13,20-21,29-31,37,44H,4-5,14-19,22-26H2,1-3H3.

What are the key properties of 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one?

4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one has a molecular weight of 652.87 g/mol, XLogP of 9.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(3,4-difluorophenyl)methylamino]butan-2-one is sourced from PubChem (CID 157214534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).