[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate

C43H38F2N2O4 — CID 54137640

About [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate

[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate (PubChem CID 54137640) has the molecular formula C43H38F2N2O4 and a molecular weight of 684.78 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate
• PubChem CID: 54137640
• Molecular Formula: C43H38F2N2O4
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.28
• IUPAC Name: [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate
• SMILES: CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1C=C[C@@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H38F2N2O4/c1-29(2)42-46-39(30-18-22-35(44)23-19-30)40(31-20-24-36(45)25-21-31)47(42)27-26-37(48)28-38(49)51-41(32-12-6-3-7-13-32)43(50,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-27,29,37,41,48,50H,28H2,1-2H3/t37-,41+/m1/s1
• InChIKey: NYVLLOKQVMVSLK-STBUXKTCSA-N
• XLogP: 9.06
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate?

The IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate (CID 54137640) is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate.

What is the SMILES notation for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate?

The canonical SMILES for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1C=C[C@@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate?

The InChIKey is NYVLLOKQVMVSLK-STBUXKTCSA-N. The full InChI is InChI=1S/C43H38F2N2O4/c1-29(2)42-46-39(30-18-22-35(44)23-19-30)40(31-20-24-36(45)25-21-31)47(42)27-26-37(48)28-38(49)51-41(32-12-6-3-7-13-32)43(50,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-27,29,37,41,48,50H,28H2,1-2H3/t37-,41+/m1/s1.

What are the key properties of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate?

[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate has a molecular weight of 684.78 g/mol, XLogP of 9.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate is sourced from PubChem (CID 54137640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).