1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole

C28H30F3N3O3 — CID 139333960

IUPAC1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole
SMILESCOc1cccc(OC)c1N1CC[C@@H](N2CN(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1
InChIInChI=1S/C28H30F3N3O3/c1-35-23-11-6-10-22-26(23)33(16-19-8-4-5-9-21(19)28(29,30)31)18-34(22)20-14-15-32(17-20)27-24(36-2)12-7-13-25(27)37-3/h4-13,20H,14-18H2,1-3H3/t20-/m1/s1
InChIKeyWUMGTOFRPOLYEL-HXUWFJFHSA-N
MW513.56 g/mol
LogP5.79
Rot. Bonds7

About 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole

1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole (PubChem CID 139333960) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole.

Molecular Properties

Compound Name1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole
PubChem CID139333960
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole
SMILESCOc1cccc(OC)c1N1CC[C@@H](N2CN(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1
InChIInChI=1S/C28H30F3N3O3/c1-35-23-11-6-10-22-26(23)33(16-19-8-4-5-9-21(19)28(29,30)31)18-34(22)20-14-15-32(17-20)27-24(36-2)12-7-13-25(27)37-3/h4-13,20H,14-18H2,1-3H3/t20-/m1/s1
InChIKeyWUMGTOFRPOLYEL-HXUWFJFHSA-N
XLogP5.79
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazol-1-yl]piperidin-1-yl]methanone
CID 168861150
3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331627
1-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139332235
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-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776
3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331656
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-[1-(2-fluoro-6-methylphenyl)piperidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139331605
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole?
The IUPAC name of 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole (CID 139333960) is 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole.
What is the SMILES notation for 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole?
The canonical SMILES for 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole is COc1cccc(OC)c1N1CC[C@@H](N2CN(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1.
What is the InChIKey of 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole?
The InChIKey is WUMGTOFRPOLYEL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-35-23-11-6-10-22-26(23)33(16-19-8-4-5-9-21(19)28(29,30)31)18-34(22)20-14-15-32(17-20)27-24(36-2)12-7-13-25(27)37-3/h4-13,20H,14-18H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole?
1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole has a molecular weight of 513.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole is sourced from PubChem (CID 139333960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).