methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate

C26H24FN3O3 — CID 68695102

IUPACmethyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)N(c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C26H24FN3O3/c1-17(2)30(22-10-6-4-8-20(22)27)24(31)16-29-23-11-7-5-9-21(23)28-25(29)18-12-14-19(15-13-18)26(32)33-3/h4-15,17H,16H2,1-3H3
InChIKeyIWEJTCDSPJULJQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.07
Rot. Bonds6

About methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate

methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate (PubChem CID 68695102) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate
PubChem CID68695102
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Namemethyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)N(c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C26H24FN3O3/c1-17(2)30(22-10-6-4-8-20(22)27)24(31)16-29-23-11-7-5-9-21(23)28-25(29)18-12-14-19(15-13-18)26(32)33-3/h4-15,17H,16H2,1-3H3
InChIKeyIWEJTCDSPJULJQ-UHFFFAOYSA-N
XLogP5.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride
CID 175289970
2-[2-(4-fluorophenyl)benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 19243215
methyl 2-[2-(2-fluorophenyl)benzimidazol-1-yl]acetate
CID 17002230
N-benzyl-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17001117
methyl 4-[1-[2-[(1-cyclopentylcyclopentyl)amino]-2-oxoethyl]benzimidazol-2-yl]benzoate
CID 160911173
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
N-ethyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17001382
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(2-methylpropyl)acetamide
CID 84571354
2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 17001797
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
2-[2-[[(2-methoxyacetyl)amino]methyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 17006636
2-(2-phenylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 17032674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate (CID 68695102) is methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)N(c2ccccc2F)C(C)C)cc1.
What is the InChIKey of methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
The InChIKey is IWEJTCDSPJULJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-17(2)30(22-10-6-4-8-20(22)27)24(31)16-29-23-11-7-5-9-21(23)28-25(29)18-12-14-19(15-13-18)26(32)33-3/h4-15,17H,16H2,1-3H3.
What are the key properties of methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate has a molecular weight of 445.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(2-fluoro-N-propan-2-ylanilino)-2-oxoethyl]benzimidazol-2-yl]benzoate is sourced from PubChem (CID 68695102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).