4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile

C33H27F2N3O3 — CID 170067242

IUPAC4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile
SMILESCOCCn1c(Cc2ccc(-c3ccccc3OCc3ccc(C#N)cc3F)cc2F)nc2ccc(C(C)=O)cc21
InChIInChI=1S/C33H27F2N3O3/c1-21(39)23-11-12-30-31(17-23)38(13-14-40-2)33(37-30)18-25-10-9-24(16-29(25)35)27-5-3-4-6-32(27)41-20-26-8-7-22(19-36)15-28(26)34/h3-12,15-17H,13-14,18,20H2,1-2H3
InChIKeyXAFHZIAKNKIUDT-UHFFFAOYSA-N
MW551.59 g/mol
LogP6.87
Rot. Bonds10

About 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile

4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 170067242) has the molecular formula C33H27F2N3O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile
PubChem CID170067242
Molecular FormulaC33H27F2N3O3
Molecular Weight551.59 g/mol
Exact Mass551.20
IUPAC Name4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile
SMILESCOCCn1c(Cc2ccc(-c3ccccc3OCc3ccc(C#N)cc3F)cc2F)nc2ccc(C(C)=O)cc21
InChIInChI=1S/C33H27F2N3O3/c1-21(39)23-11-12-30-31(17-23)38(13-14-40-2)33(37-30)18-25-10-9-24(16-29(25)35)27-5-3-4-6-32(27)41-20-26-8-7-22(19-36)15-28(26)34/h3-12,15-17H,13-14,18,20H2,1-2H3
InChIKeyXAFHZIAKNKIUDT-UHFFFAOYSA-N
XLogP6.87
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 177254537
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731364
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
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
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161220378
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-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162036463
(2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide
CID 158024259
(2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide
CID 170066695
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
3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane
CID 156731283

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile (CID 170067242) is 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile is COCCn1c(Cc2ccc(-c3ccccc3OCc3ccc(C#N)cc3F)cc2F)nc2ccc(C(C)=O)cc21.
What is the InChIKey of 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is XAFHZIAKNKIUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O3/c1-21(39)23-11-12-30-31(17-23)38(13-14-40-2)33(37-30)18-25-10-9-24(16-29(25)35)27-5-3-4-6-32(27)41-20-26-8-7-22(19-36)15-28(26)34/h3-12,15-17H,13-14,18,20H2,1-2H3.
What are the key properties of 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile?
4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 551.59 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 170067242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).