ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate

C26H29FN4O5 — CID 45216934

IUPACethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(NC(=O)COC)cc3ncn(Cc4ccc(F)cc4)c23)C1
InChIInChI=1S/C26H29FN4O5/c1-3-36-26(34)18-5-4-10-30(14-18)25(33)21-11-20(29-23(32)15-35-2)12-22-24(21)31(16-28-22)13-17-6-8-19(27)9-7-17/h6-9,11-12,16,18H,3-5,10,13-15H2,1-2H3,(H,29,32)
InChIKeyOBEZPDRXUVDJEF-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.22
Rot. Bonds8

About ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 45216934) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID45216934
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Nameethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(NC(=O)COC)cc3ncn(Cc4ccc(F)cc4)c23)C1
InChIInChI=1S/C26H29FN4O5/c1-3-36-26(34)18-5-4-10-30(14-18)25(33)21-11-20(29-23(32)15-35-2)12-22-24(21)31(16-28-22)13-17-6-8-19(27)9-7-17/h6-9,11-12,16,18H,3-5,10,13-15H2,1-2H3,(H,29,32)
InChIKeyOBEZPDRXUVDJEF-UHFFFAOYSA-N
XLogP3.22
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42170685
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
CID 42437199
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
CID 45186224
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993801
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228
ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005201
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158941

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate (CID 45216934) is ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(NC(=O)COC)cc3ncn(Cc4ccc(F)cc4)c23)C1.
What is the InChIKey of ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is OBEZPDRXUVDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-3-36-26(34)18-5-4-10-30(14-18)25(33)21-11-20(29-23(32)15-35-2)12-22-24(21)31(16-28-22)13-17-6-8-19(27)9-7-17/h6-9,11-12,16,18H,3-5,10,13-15H2,1-2H3,(H,29,32).
What are the key properties of ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 45216934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).