1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one

C28H27F4N3O2 — CID 169033140

IUPAC1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one
SMILESCOc1cccc2c1n([C@@H](C)c1ccccc1C(F)(F)F)c(=O)n2[C@H]1CCN(c2c(C)cccc2F)C1
InChIInChI=1S/C28H27F4N3O2/c1-17-8-6-11-22(29)25(17)33-15-14-19(16-33)35-23-12-7-13-24(37-3)26(23)34(27(35)36)18(2)20-9-4-5-10-21(20)28(30,31)32/h4-13,18-19H,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyAZNUAJRLLIELLY-OALUTQOASA-N
MW513.54 g/mol
LogP6.34
Rot. Bonds5

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

1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one (PubChem CID 169033140) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one
PubChem CID169033140
Molecular FormulaC28H27F4N3O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one
SMILESCOc1cccc2c1n([C@@H](C)c1ccccc1C(F)(F)F)c(=O)n2[C@H]1CCN(c2c(C)cccc2F)C1
InChIInChI=1S/C28H27F4N3O2/c1-17-8-6-11-22(29)25(17)33-15-14-19(16-33)35-23-12-7-13-24(37-3)26(23)34(27(35)36)18(2)20-9-4-5-10-21(20)28(30,31)32/h4-13,18-19H,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyAZNUAJRLLIELLY-OALUTQOASA-N
XLogP6.34
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 ≤ 56.34
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-[(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-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623717
1-[1-(2,6-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776
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
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)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
CID 142623799
1-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253658
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-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one?
The IUPAC name of 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one (CID 169033140) is 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one?
The canonical SMILES for 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one is COc1cccc2c1n([C@@H](C)c1ccccc1C(F)(F)F)c(=O)n2[C@H]1CCN(c2c(C)cccc2F)C1.
What is the InChIKey of 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one?
The InChIKey is AZNUAJRLLIELLY-OALUTQOASA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-17-8-6-11-22(29)25(17)33-15-14-19(16-33)35-23-12-7-13-24(37-3)26(23)34(27(35)36)18(2)20-9-4-5-10-21(20)28(30,31)32/h4-13,18-19H,14-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one?
1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one has a molecular weight of 513.54 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 169033140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).