methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C31H33FN4O5 — CID 155725137

IUPACmethyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(C)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H33FN4O5/c1-20-7-9-22(23(32)17-20)31-40-27-6-4-5-25(29(27)41-31)35-13-11-34(12-14-35)19-28-33-24-10-8-21(30(37)39-3)18-26(24)36(28)15-16-38-2/h4-10,17-18,31H,11-16,19H2,1-3H3
InChIKeyLFFXLVUHHWVDRD-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.71
Rot. Bonds8

About methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 155725137) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID155725137
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Namemethyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(C)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H33FN4O5/c1-20-7-9-22(23(32)17-20)31-40-27-6-4-5-25(29(27)41-31)35-13-11-34(12-14-35)19-28-33-24-10-8-21(30(37)39-3)18-26(24)36(28)15-16-38-2/h4-10,17-18,31H,11-16,19H2,1-3H3
InChIKeyLFFXLVUHHWVDRD-UHFFFAOYSA-N
XLogP4.71
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-(2-methoxyethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 134611181
amino 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155725109
2-[[4-[2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 146609136
[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol
CID 146651786
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-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 171472598
3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 159485240
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
CID 146609018
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 153295689
2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239279
N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 73355212

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of 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) is methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(C)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is LFFXLVUHHWVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-20-7-9-22(23(32)17-20)31-40-27-6-4-5-25(29(27)41-31)35-13-11-34(12-14-35)19-28-33-24-10-8-21(30(37)39-3)18-26(24)36(28)15-16-38-2/h4-10,17-18,31H,11-16,19H2,1-3H3.
What are the key properties of methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155725137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).