3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid

C35H28ClF2N3O5 — CID 156813655

IUPAC3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(=O)N1CC[C@@H]1Cn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C35H28ClF2N3O5/c1-19(42)40-13-12-24(40)18-41-30-15-22(34(43)44)8-11-29(30)39-32(41)16-21-7-6-20(14-27(21)37)25-4-3-5-31-33(25)46-35(2,45-31)26-10-9-23(36)17-28(26)38/h3-11,14-15,17,24H,12-13,16,18H2,1-2H3,(H,43,44)/t24-,35?/m1/s1
InChIKeyGYNRGANJCKPAMC-YAYCPNDQSA-N
MW644.07 g/mol
LogP7.19
Rot. Bonds7

About 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid

3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 156813655) has the molecular formula C35H28ClF2N3O5 and a molecular weight of 644.07 g/mol. Its IUPAC name is 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID156813655
Molecular FormulaC35H28ClF2N3O5
Molecular Weight644.07 g/mol
Exact Mass643.17
IUPAC Name3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(=O)N1CC[C@@H]1Cn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C35H28ClF2N3O5/c1-19(42)40-13-12-24(40)18-41-30-15-22(34(43)44)8-11-29(30)39-32(41)16-21-7-6-20(14-27(21)37)25-4-3-5-31-33(25)46-35(2,45-31)26-10-9-23(36)17-28(26)38/h3-11,14-15,17,24H,12-13,16,18H2,1-2H3,(H,43,44)/t24-,35?/m1/s1
InChIKeyGYNRGANJCKPAMC-YAYCPNDQSA-N
XLogP7.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

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]benzimidazole-5-carboxylic acid
CID 167189314
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167633615
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813683
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156813636
2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813665
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
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166020865
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137503
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189293
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid (CID 156813655) is 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid is CC(=O)N1CC[C@@H]1Cn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GYNRGANJCKPAMC-YAYCPNDQSA-N. The full InChI is InChI=1S/C35H28ClF2N3O5/c1-19(42)40-13-12-24(40)18-41-30-15-22(34(43)44)8-11-29(30)39-32(41)16-21-7-6-20(14-27(21)37)25-4-3-5-31-33(25)46-35(2,45-31)26-10-9-23(36)17-28(26)38/h3-11,14-15,17,24H,12-13,16,18H2,1-2H3,(H,43,44)/t24-,35?/m1/s1.
What are the key properties of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid?
3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 644.07 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156813655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).