1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid

C31H34FN3O4 — CID 25071897

IUPAC1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H34FN3O4/c1-4-38-28-16-21(17-29(39-5-2)30(28)22-6-9-24(32)10-7-22)19-34-14-12-25(13-15-34)35-20(3)33-26-18-23(31(36)37)8-11-27(26)35/h6-11,16-18,25H,4-5,12-15,19H2,1-3H3,(H,36,37)
InChIKeyICQYIDQGPPWWHS-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.48
Rot. Bonds9

About 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid

1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 25071897) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID25071897
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC Name1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H34FN3O4/c1-4-38-28-16-21(17-29(39-5-2)30(28)22-6-9-24(32)10-7-22)19-34-14-12-25(13-15-34)35-20(3)33-26-18-23(31(36)37)8-11-27(26)35/h6-11,16-18,25H,4-5,12-15,19H2,1-3H3,(H,36,37)
InChIKeyICQYIDQGPPWWHS-UHFFFAOYSA-N
XLogP6.48
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid (CID 25071897) is 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is ICQYIDQGPPWWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-4-38-28-16-21(17-29(39-5-2)30(28)22-6-9-24(32)10-7-22)19-34-14-12-25(13-15-34)35-20(3)33-26-18-23(31(36)37)8-11-27(26)35/h6-11,16-18,25H,4-5,12-15,19H2,1-3H3,(H,36,37).
What are the key properties of 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 25071897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).