4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

C99H72F9N9O12 — CID 167655411

IUPAC4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESCOCCn1c(Cc2c(F)cc(-c3cccc4c3OC(c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2c(F)cc(-c3cccc4c3O[C@H](c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc4c3O[C@H](c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21
InChIInChI=1S/3C33H24F3N3O4/c2*1-18(40)20-7-9-28-29(15-20)39(10-11-41-2)31(38-28)16-24-26(35)13-21(14-27(24)36)22-4-3-5-30-32(22)43-33(42-30)23-8-6-19(17-37)12-25(23)34;1-18(40)20-7-9-28-29(14-20)39(10-11-41-2)31(38-28)15-21-13-27(36)24(16-25(21)34)22-4-3-5-30-32(22)43-33(42-30)23-8-6-19(17-37)12-26(23)35/h2*3-9,12-15,33H,10-11,16H2,1-2H3;3-9,12-14,16,33H,10-11,15H2,1-2H3/t33-;;33-/m1.1/s1
InChIKeyRELSKFLNAIYOOT-FUGJXQRPSA-N
MW1750.70 g/mol
LogP20.71
Rot. Bonds24

About 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (PubChem CID 167655411) has the molecular formula C99H72F9N9O12 and a molecular weight of 1750.70 g/mol. Its IUPAC name is 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
PubChem CID167655411
Molecular FormulaC99H72F9N9O12
Molecular Weight1750.70 g/mol
Exact Mass1749.52
IUPAC Name4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESCOCCn1c(Cc2c(F)cc(-c3cccc4c3OC(c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2c(F)cc(-c3cccc4c3O[C@H](c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc4c3O[C@H](c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21
InChIInChI=1S/3C33H24F3N3O4/c2*1-18(40)20-7-9-28-29(15-20)39(10-11-41-2)31(38-28)16-24-26(35)13-21(14-27(24)36)22-4-3-5-30-32(22)43-33(42-30)23-8-6-19(17-37)12-25(23)34;1-18(40)20-7-9-28-29(14-20)39(10-11-41-2)31(38-28)15-21-13-27(36)24(16-25(21)34)22-4-3-5-30-32(22)43-33(42-30)23-8-6-19(17-37)12-26(23)35/h2*3-9,12-15,33H,10-11,16H2,1-2H3;3-9,12-14,16,33H,10-11,15H2,1-2H3/t33-;;33-/m1.1/s1
InChIKeyRELSKFLNAIYOOT-FUGJXQRPSA-N
XLogP20.71
TPSA259.11 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.70
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile
CID 170067242
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
2-[[4-(2-chloro-4b,9b-dihydro-[1]benzofuro[3,2-b][1]benzofuran-6-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813730
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731364
2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 177254537
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731078
4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 160914664
methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162036463
1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
CID 167670217
methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 155725137
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methyl-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322882

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (CID 167655411) is 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is COCCn1c(Cc2c(F)cc(-c3cccc4c3OC(c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2c(F)cc(-c3cccc4c3O[C@H](c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc4c3O[C@H](c3ccc(C#N)cc3F)O4)cc2F)nc2ccc(C(C)=O)cc21.
What is the InChIKey of 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The InChIKey is RELSKFLNAIYOOT-FUGJXQRPSA-N. The full InChI is InChI=1S/3C33H24F3N3O4/c2*1-18(40)20-7-9-28-29(15-20)39(10-11-41-2)31(38-28)16-24-26(35)13-21(14-27(24)36)22-4-3-5-30-32(22)43-33(42-30)23-8-6-19(17-37)12-25(23)34;1-18(40)20-7-9-28-29(14-20)39(10-11-41-2)31(38-28)15-21-13-27(36)24(16-25(21)34)22-4-3-5-30-32(22)43-33(42-30)23-8-6-19(17-37)12-26(23)35/h2*3-9,12-15,33H,10-11,16H2,1-2H3;3-9,12-14,16,33H,10-11,15H2,1-2H3/t33-;;33-/m1.1/s1.
What are the key properties of 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile has a molecular weight of 1750.70 g/mol, XLogP of 20.71, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 167655411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).