1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one

C30H32FN3O4 — CID 142623799

IUPAC1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
SMILESCOc1cccc2c1n(Cc1ccccc1OC1COC1)c(=O)n2C1CCN(c2c(C)cccc2F)CC1
InChIInChI=1S/C30H32FN3O4/c1-20-7-5-9-24(31)28(20)32-15-13-22(14-16-32)34-25-10-6-12-27(36-2)29(25)33(30(34)35)17-21-8-3-4-11-26(21)38-23-18-37-19-23/h3-12,22-23H,13-19H2,1-2H3
InChIKeyMJOHFNTUEQJXFN-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.93
Rot. Bonds7

About 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one

1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one (PubChem CID 142623799) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
PubChem CID142623799
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Name1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
SMILESCOc1cccc2c1n(Cc1ccccc1OC1COC1)c(=O)n2C1CCN(c2c(C)cccc2F)CC1
InChIInChI=1S/C30H32FN3O4/c1-20-7-5-9-24(31)28(20)32-15-13-22(14-16-32)34-25-10-6-12-27(36-2)29(25)33(30(34)35)17-21-8-3-4-11-26(21)38-23-18-37-19-23/h3-12,22-23H,13-19H2,1-2H3
InChIKeyMJOHFNTUEQJXFN-UHFFFAOYSA-N
XLogP4.93
TPSA57.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139332235
1-[1-(2,6-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776
1-[1-(2-fluoro-6-methylphenyl)piperidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139331605
1-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(4-propan-2-ylpyrimidin-5-yl)methyl]benzimidazol-2-one
CID 139331609
1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253658
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623750
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
1-[1-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluorophenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139329846
1-[(3R)-1-[2-fluoro-6-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623704
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
1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one
CID 169033140
3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile
CID 139333966

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one?
The IUPAC name of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one (CID 142623799) is 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one is COc1cccc2c1n(Cc1ccccc1OC1COC1)c(=O)n2C1CCN(c2c(C)cccc2F)CC1.
What is the InChIKey of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one?
The InChIKey is MJOHFNTUEQJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-20-7-5-9-24(31)28(20)32-15-13-22(14-16-32)34-25-10-6-12-27(36-2)29(25)33(30(34)35)17-21-8-3-4-11-26(21)38-23-18-37-19-23/h3-12,22-23H,13-19H2,1-2H3.
What are the key properties of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one?
1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one has a molecular weight of 517.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 142623799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).