N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide

C27H27FN4O3 — CID 42171566

IUPACN-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H27FN4O3/c1-3-31(15-19-7-5-4-6-8-19)27(34)23-13-22(30-25(33)17-35-2)14-24-26(23)32(18-29-24)16-20-9-11-21(28)12-10-20/h4-14,18H,3,15-17H2,1-2H3,(H,30,33)
InChIKeyBCUVAHPWTYMLSX-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.47
Rot. Bonds9

About N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide

N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide (PubChem CID 42171566) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
PubChem CID42171566
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H27FN4O3/c1-3-31(15-19-7-5-4-6-8-19)27(34)23-13-22(30-25(33)17-35-2)14-24-26(23)32(18-29-24)16-20-9-11-21(28)12-10-20/h4-14,18H,3,15-17H2,1-2H3,(H,30,33)
InChIKeyBCUVAHPWTYMLSX-UHFFFAOYSA-N
XLogP4.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
CID 42437199
N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42170685
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
CID 45186224
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide
CID 42432065
ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate
CID 45216934
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)benzimidazole-4-carboxamide
CID 26276093
N-benzyl-N-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620626
N-benzyl-N-ethyl-4-fluoro-2-methylbenzamide
CID 115745298
2-amino-N-benzyl-N-ethyl-4-fluorobenzamide
CID 63109647
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
N-ethyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl]benzamide
CID 42819344
N-benzyl-N-ethyl-2-fluoro-4-methoxybenzamide
CID 103602990

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide (CID 42171566) is N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide is CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12.
What is the InChIKey of N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
The InChIKey is BCUVAHPWTYMLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-3-31(15-19-7-5-4-6-8-19)27(34)23-13-22(30-25(33)17-35-2)14-24-26(23)32(18-29-24)16-20-9-11-21(28)12-10-20/h4-14,18H,3,15-17H2,1-2H3,(H,30,33).
What are the key properties of N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide is sourced from PubChem (CID 42171566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).