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

C32H33F4N3O4 — CID 142623750

IUPAC4-[(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
SMILESCc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OCC4COC(C)(C)O4)cccc32)C1
InChIInChI=1S/C32H33F4N3O4/c1-20-8-6-11-25(33)28(20)37-15-14-22(17-37)39-26-12-7-13-27(41-18-23-19-42-31(2,3)43-23)29(26)38(30(39)40)16-21-9-4-5-10-24(21)32(34,35)36/h4-13,22-23H,14-19H2,1-3H3/t22-,23?/m1/s1
InChIKeyXWQNFFREVSFTSZ-WTQRLHSKSA-N
MW599.63 g/mol
LogP6.30
Rot. Bonds7

About 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

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 (PubChem CID 142623750) has the molecular formula C32H33F4N3O4 and a molecular weight of 599.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID142623750
Molecular FormulaC32H33F4N3O4
Molecular Weight599.63 g/mol
Exact Mass599.24
IUPAC Name4-[(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
SMILESCc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OCC4COC(C)(C)O4)cccc32)C1
InChIInChI=1S/C32H33F4N3O4/c1-20-8-6-11-25(33)28(20)37-15-14-22(17-37)39-26-12-7-13-27(41-18-23-19-42-31(2,3)43-23)29(26)38(30(39)40)16-21-9-4-5-10-24(21)32(34,35)36/h4-13,22-23H,14-19H2,1-3H3/t22-,23?/m1/s1
InChIKeyXWQNFFREVSFTSZ-WTQRLHSKSA-N
XLogP6.30
TPSA57.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-(2,6-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-[[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-[1-(2-fluoro-6-methylphenyl)-4-methylpyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253658
1-[(3S)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]benzimidazol-2-one
CID 169033140
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
4-methoxy-1-[1-[2-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253732
1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155253785
1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
CID 142623799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OCC4COC(C)(C)O4)cccc32)C1.
What is the InChIKey of 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?
The InChIKey is XWQNFFREVSFTSZ-WTQRLHSKSA-N. The full InChI is InChI=1S/C32H33F4N3O4/c1-20-8-6-11-25(33)28(20)37-15-14-22(17-37)39-26-12-7-13-27(41-18-23-19-42-31(2,3)43-23)29(26)38(30(39)40)16-21-9-4-5-10-24(21)32(34,35)36/h4-13,22-23H,14-19H2,1-3H3/t22-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.63 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142623750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).