1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid

C24H28F2N4O3 — CID 162585507

IUPAC1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
SMILESCOCCN1CCN(c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(C)(F)F)CC1
InChIInChI=1S/C24H28F2N4O3/c1-24(25,26)19-6-4-3-5-18(19)16-30-21-8-7-17(22(31)32)15-20(21)27-23(30)29-11-9-28(10-12-29)13-14-33-2/h3-8,15H,9-14,16H2,1-2H3,(H,31,32)
InChIKeyNJVPRMUOANQGRE-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.66
Rot. Bonds8

About 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid

1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid (PubChem CID 162585507) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
PubChem CID162585507
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
SMILESCOCCN1CCN(c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(C)(F)F)CC1
InChIInChI=1S/C24H28F2N4O3/c1-24(25,26)19-6-4-3-5-18(19)16-30-21-8-7-17(22(31)32)15-20(21)27-23(30)29-11-9-28(10-12-29)13-14-33-2/h3-8,15H,9-14,16H2,1-2H3,(H,31,32)
InChIKeyNJVPRMUOANQGRE-UHFFFAOYSA-N
XLogP3.66
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone
CID 71044604
1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
CID 134705630
2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid
CID 69152851
methyl 1-benzyl-2-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 10546679
2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 25165071
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 118909812
N-(2-methoxyethyl)-1-methyl-N-(1-propylpiperidin-4-yl)-2-pyrrolidin-1-ylbenzimidazole-5-carboxamide
CID 23630179
N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 73355212
2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid
CID 71044352
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid (CID 162585507) is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid is COCCN1CCN(c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(C)(F)F)CC1.
What is the InChIKey of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
The InChIKey is NJVPRMUOANQGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-24(25,26)19-6-4-3-5-18(19)16-30-21-8-7-17(22(31)32)15-20(21)27-23(30)29-11-9-28(10-12-29)13-14-33-2/h3-8,15H,9-14,16H2,1-2H3,(H,31,32).
What are the key properties of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162585507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).