1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one

C32H34F4N4O3 — CID 151044192

About 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one

1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one (PubChem CID 151044192) has the molecular formula C32H34F4N4O3 and a molecular weight of 598.64 g/mol. Its IUPAC name is 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
• PubChem CID: 151044192
• Molecular Formula: C32H34F4N4O3
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.26
• IUPAC Name: 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
• SMILES: COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2[C@@H]1CCN(c2c(F)cccc2C(C)N2CC(OC)C2)C1
• InChI: InChI=1S/C32H34F4N4O3/c1-20(38-18-23(19-38)42-2)24-9-6-11-26(33)29(24)37-15-14-22(17-37)40-27-12-7-13-28(43-3)30(27)39(31(40)41)16-21-8-4-5-10-25(21)32(34,35)36/h4-13,20,22-23H,14-19H2,1-3H3/t20?,22-/m1/s1
• InChIKey: MCSJYTRSHQSIGY-LWMIZPGFSA-N
• XLogP: 5.86
• TPSA: 51.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?

The IUPAC name of 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one (CID 151044192) is 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one.

What is the SMILES notation for 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?

The canonical SMILES for 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one is COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2[C@@H]1CCN(c2c(F)cccc2C(C)N2CC(OC)C2)C1.

What is the InChIKey of 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?

The InChIKey is MCSJYTRSHQSIGY-LWMIZPGFSA-N. The full InChI is InChI=1S/C32H34F4N4O3/c1-20(38-18-23(19-38)42-2)24-9-6-11-26(33)29(24)37-15-14-22(17-37)40-27-12-7-13-28(43-3)30(27)39(31(40)41)16-21-8-4-5-10-25(21)32(34,35)36/h4-13,20,22-23H,14-19H2,1-3H3/t20?,22-/m1/s1.

What are the key properties of 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?

1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one has a molecular weight of 598.64 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 151044192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).