ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate

C42H41FN6O4 — CID 102365740

IUPACethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5cncc(-c6ccc(F)cc6)c5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIInChI=1S/C42H41FN6O4/c1-3-52-41(50)31-11-15-38(36(44)24-31)48-20-17-47(18-21-48)19-22-49-39-16-12-32(42(51)53-4-2)25-37(39)46-40(49)30-7-5-28(6-8-30)33-23-34(27-45-26-33)29-9-13-35(43)14-10-29/h5-16,23-27H,3-4,17-22,44H2,1-2H3
InChIKeyVPCYERQCEIJYKV-UHFFFAOYSA-N
MW712.83 g/mol
LogP7.33
Rot. Bonds11

About ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate

ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate (PubChem CID 102365740) has the molecular formula C42H41FN6O4 and a molecular weight of 712.83 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate
PubChem CID102365740
Molecular FormulaC42H41FN6O4
Molecular Weight712.83 g/mol
Exact Mass712.32
IUPAC Nameethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5cncc(-c6ccc(F)cc6)c5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIInChI=1S/C42H41FN6O4/c1-3-52-41(50)31-11-15-38(36(44)24-31)48-20-17-47(18-21-48)19-22-49-39-16-12-32(42(51)53-4-2)25-37(39)46-40(49)30-7-5-28(6-8-30)33-23-34(27-45-26-33)29-9-13-35(43)14-10-29/h5-16,23-27H,3-4,17-22,44H2,1-2H3
InChIKeyVPCYERQCEIJYKV-UHFFFAOYSA-N
XLogP7.33
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377
US10208019, Example 10A-66
CID 134611055
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
CID 3089089
Ethyl 4-(4-fluorophenyl)imidazo[1,2-a]quinoxaline-7-carboxylate
CID 4264794

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate (CID 102365740) is ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5cncc(-c6ccc(F)cc6)c5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1.
What is the InChIKey of ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is VPCYERQCEIJYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN6O4/c1-3-52-41(50)31-11-15-38(36(44)24-31)48-20-17-47(18-21-48)19-22-49-39-16-12-32(42(51)53-4-2)25-37(39)46-40(49)30-7-5-28(6-8-30)33-23-34(27-45-26-33)29-9-13-35(43)14-10-29/h5-16,23-27H,3-4,17-22,44H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate?
ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 712.83 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 102365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).