6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one

C34H38FN5O3 — CID 66791593

About 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one

6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one (PubChem CID 66791593) has the molecular formula C34H38FN5O3 and a molecular weight of 583.71 g/mol. Its IUPAC name is 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
• PubChem CID: 66791593
• Molecular Formula: C34H38FN5O3
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.30
• IUPAC Name: 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cc(F)ccc54)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C34H38FN5O3/c1-23(19-24-10-13-27(14-11-24)40-31-15-12-26(35)21-29(31)37-34(40)42)20-32(41)38-16-5-7-25(22-38)33-36-28-8-3-4-9-30(28)39(33)17-6-18-43-2/h3-4,8-15,21,23,25H,5-7,16-20,22H2,1-2H3,(H,37,42)/t23-,25-/m1/s1
• InChIKey: WGCWCMLEKHSGLW-ILBGXUMGSA-N
• XLogP: 5.82
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

The IUPAC name of 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one (CID 66791593) is 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one.

What is the SMILES notation for 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

The canonical SMILES for 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cc(F)ccc54)cc3)C2)nc2ccccc21.

What is the InChIKey of 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

The InChIKey is WGCWCMLEKHSGLW-ILBGXUMGSA-N. The full InChI is InChI=1S/C34H38FN5O3/c1-23(19-24-10-13-27(14-11-24)40-31-15-12-26(35)21-29(31)37-34(40)42)20-32(41)38-16-5-7-25(22-38)33-36-28-8-3-4-9-30(28)39(33)17-6-18-43-2/h3-4,8-15,21,23,25H,5-7,16-20,22H2,1-2H3,(H,37,42)/t23-,25-/m1/s1.

What are the key properties of 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one has a molecular weight of 583.71 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66791593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).