(4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H30FN3O3 — CID 39116016

About (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 39116016) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 39116016
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CC(C)c1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H30FN3O3/c1-19(2)20-10-12-25(13-11-20)36-18-24(34)17-33-27-9-4-3-8-26(27)31-29(33)21-14-28(35)32(16-21)23-7-5-6-22(30)15-23/h3-13,15,19,21,24,34H,14,16-18H2,1-2H3/t21-,24+/m0/s1
• InChIKey: MCEYHMCJLALNKH-XUZZJYLKSA-N
• XLogP: 5.26
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 39116016) is (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1.

What is the InChIKey of (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is MCEYHMCJLALNKH-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-19(2)20-10-12-25(13-11-20)36-18-24(34)17-33-27-9-4-3-8-26(27)31-29(33)21-14-28(35)32(16-21)23-7-5-6-22(30)15-23/h3-13,15,19,21,24,34H,14,16-18H2,1-2H3/t21-,24+/m0/s1.

What are the key properties of (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

(4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 487.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 39116016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).