1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one

C28H27F4N3O2 — CID 155253658

IUPAC1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
SMILESCOc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CN(c2c(C)cccc2F)CC1C
InChIInChI=1S/C28H27F4N3O2/c1-17-8-6-11-21(29)25(17)33-14-18(2)23(16-33)35-22-12-7-13-24(37-3)26(22)34(27(35)36)15-19-9-4-5-10-20(19)28(30,31)32/h4-13,18,23H,14-16H2,1-3H3
InChIKeyOIFITLAPLHUXTP-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.02
Rot. Bonds5

About 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one

1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one (PubChem CID 155253658) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
PubChem CID155253658
Molecular FormulaC28H27F4N3O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
SMILESCOc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CN(c2c(C)cccc2F)CC1C
InChIInChI=1S/C28H27F4N3O2/c1-17-8-6-11-21(29)25(17)33-14-18(2)23(16-33)35-22-12-7-13-24(37-3)26(22)34(27(35)36)15-19-9-4-5-10-20(19)28(30,31)32/h4-13,18,23H,14-16H2,1-3H3
InChIKeyOIFITLAPLHUXTP-UHFFFAOYSA-N
XLogP6.02
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-fluoro-6-methylphenyl)piperidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139331605
1-[1-(2,6-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776
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
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
4-methoxy-1-(3-methoxy-1-pyridin-2-ylpiperidin-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 175344233
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-[(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-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
CID 142623799
4-methoxy-1-[1-[2-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253732
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?
The IUPAC name of 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one (CID 155253658) is 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one is COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CN(c2c(C)cccc2F)CC1C.
What is the InChIKey of 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?
The InChIKey is OIFITLAPLHUXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-17-8-6-11-21(29)25(17)33-14-18(2)23(16-33)35-22-12-7-13-24(37-3)26(22)34(27(35)36)15-19-9-4-5-10-20(19)28(30,31)32/h4-13,18,23H,14-16H2,1-3H3.
What are the key properties of 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one?
1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one has a molecular weight of 513.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 155253658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).