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

C31H34F4N4O3 — CID 142623717

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

1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one (PubChem CID 142623717) has the molecular formula C31H34F4N4O3 and a molecular weight of 586.63 g/mol. Its IUPAC name is 1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]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-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
• PubChem CID: 142623717
• Molecular Formula: C31H34F4N4O3
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.26
• IUPAC Name: 1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
• SMILES: COCC(C)NCc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1
• InChI: InChI=1S/C31H34F4N4O3/c1-20(19-41-2)36-16-21-9-6-11-25(32)28(21)37-15-14-23(18-37)39-26-12-7-13-27(42-3)29(26)38(30(39)40)17-22-8-4-5-10-24(22)31(33,34)35/h4-13,20,23,36H,14-19H2,1-3H3/t20?,23-/m1/s1
• InChIKey: YKJJEPDQLMXDKD-GWQXNCQPSA-N
• XLogP: 5.59
• TPSA: 60.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]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-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one (CID 142623717) is 1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]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-methoxypropan-2-ylamino)methyl]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-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one is COCC(C)NCc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1.

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

The InChIKey is YKJJEPDQLMXDKD-GWQXNCQPSA-N. The full InChI is InChI=1S/C31H34F4N4O3/c1-20(19-41-2)36-16-21-9-6-11-25(32)28(21)37-15-14-23(18-37)39-26-12-7-13-27(42-3)29(26)38(30(39)40)17-22-8-4-5-10-24(22)31(33,34)35/h4-13,20,23,36H,14-19H2,1-3H3/t20?,23-/m1/s1.

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

1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one has a molecular weight of 586.63 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 142623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).