1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine

C47H50F2N8 — CID 77155403

About 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine

1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (PubChem CID 77155403) has the molecular formula C47H50F2N8 and a molecular weight of 764.97 g/mol. Its IUPAC name is 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.

Molecular Properties

• Compound Name: 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
• PubChem CID: 77155403
• Molecular Formula: C47H50F2N8
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.41
• IUPAC Name: 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
• SMILES: Fc1cc(N2C(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)CCC2c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C47H50F2N8/c48-37-26-36(27-38(49)45(37)56-24-20-31(21-25-56)30-6-2-1-3-7-30)57-43(34-14-10-32(11-15-34)41-28-52-46(54-41)39-8-4-22-50-39)18-19-44(57)35-16-12-33(13-17-35)42-29-53-47(55-42)40-9-5-23-51-40/h1-3,6-7,10-17,26-29,31,39-40,43-44,50-51H,4-5,8-9,18-25H2,(H,52,54)(H,53,55)
• InChIKey: NXGSIJCJZJVCKV-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?

The IUPAC name of 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (CID 77155403) is 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.

What is the SMILES notation for 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?

The canonical SMILES for 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is Fc1cc(N2C(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)CCC2c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1.

What is the InChIKey of 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?

The InChIKey is NXGSIJCJZJVCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N8/c48-37-26-36(27-38(49)45(37)56-24-20-31(21-25-56)30-6-2-1-3-7-30)57-43(34-14-10-32(11-15-34)41-28-52-46(54-41)39-8-4-22-50-39)18-19-44(57)35-16-12-33(13-17-35)42-29-53-47(55-42)40-9-5-23-51-40/h1-3,6-7,10-17,26-29,31,39-40,43-44,50-51H,4-5,8-9,18-25H2,(H,52,54)(H,53,55).

What are the key properties of 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?

1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine has a molecular weight of 764.97 g/mol, XLogP of 10.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is sourced from PubChem (CID 77155403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).