1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one

C39H39F4N9O3 — CID 137407131

About 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one

1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one (PubChem CID 137407131) has the molecular formula C39H39F4N9O3 and a molecular weight of 757.79 g/mol. Its IUPAC name is 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one
• PubChem CID: 137407131
• Molecular Formula: C39H39F4N9O3
• Molecular Weight: 757.79 g/mol
• Exact Mass: 757.31
• IUPAC Name: 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one
• SMILES: CCC(C(C)O)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C39H39F4N9O3/c1-3-35(26(2)53)52-21-20-51(37(52)54)32-12-10-31(11-13-32)49-18-16-48(17-19-49)30-8-4-27(5-9-30)28-6-15-36(44-23-28)39(42,43)38(55,24-50-25-45-46-47-50)33-14-7-29(40)22-34(33)41/h4-15,20-23,25-26,35,53,55H,3,16-19,24H2,1-2H3
• InChIKey: AWITZNUNAUBSDB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?

The IUPAC name of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one (CID 137407131) is 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one.

What is the SMILES notation for 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?

The canonical SMILES for 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one is CCC(C(C)O)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?

The InChIKey is AWITZNUNAUBSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F4N9O3/c1-3-35(26(2)53)52-21-20-51(37(52)54)32-12-10-31(11-13-32)49-18-16-48(17-19-49)30-8-4-27(5-9-30)28-6-15-36(44-23-28)39(42,43)38(55,24-50-25-45-46-47-50)33-14-7-29(40)22-34(33)41/h4-15,20-23,25-26,35,53,55H,3,16-19,24H2,1-2H3.

What are the key properties of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?

1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one has a molecular weight of 757.79 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one is sourced from PubChem (CID 137407131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).