2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate

C29H31FN4O3 — CID 12891731

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H31FN4O3/c1-36-25-12-8-22(9-13-25)28(35)37-19-18-33-16-14-24(15-17-33)31-29-32-26-4-2-3-5-27(26)34(29)20-21-6-10-23(30)11-7-21/h2-13,24H,14-20H2,1H3,(H,31,32)
InChIKeyJUMZPZOSZBGRGN-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.97
Rot. Bonds9

About 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate

2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate (PubChem CID 12891731) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate
PubChem CID12891731
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H31FN4O3/c1-36-25-12-8-22(9-13-25)28(35)37-19-18-33-16-14-24(15-17-33)31-29-32-26-4-2-3-5-27(26)34(29)20-21-6-10-23(30)11-7-21/h2-13,24H,14-20H2,1H3,(H,31,32)
InChIKeyJUMZPZOSZBGRGN-UHFFFAOYSA-N
XLogP4.97
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate 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 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate (CID 12891731) is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate?
The InChIKey is JUMZPZOSZBGRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-36-25-12-8-22(9-13-25)28(35)37-19-18-33-16-14-24(15-17-33)31-29-32-26-4-2-3-5-27(26)34(29)20-21-6-10-23(30)11-7-21/h2-13,24H,14-20H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate?
2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate has a molecular weight of 502.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate is sourced from PubChem (CID 12891731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).