6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide

C16H14ClFN4O3 — CID 91194605

IUPAC6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN4O3/c17-9-1-3-10(4-2-9)21-14-11(16(24)22-25-6-5-23)7-12-15(13(14)18)20-8-19-12/h1-4,7-8,21,23H,5-6H2,(H,19,20)(H,22,24)
InChIKeyYMMJEAXVFMGEIS-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.75
Rot. Bonds6

About 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide

6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide (PubChem CID 91194605) has the molecular formula C16H14ClFN4O3 and a molecular weight of 364.76 g/mol. Its IUPAC name is 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
PubChem CID91194605
Molecular FormulaC16H14ClFN4O3
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN4O3/c17-9-1-3-10(4-2-9)21-14-11(16(24)22-25-6-5-23)7-12-15(13(14)18)20-8-19-12/h1-4,7-8,21,23H,5-6H2,(H,19,20)(H,22,24)
InChIKeyYMMJEAXVFMGEIS-UHFFFAOYSA-N
XLogP2.75
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
2-[(5-chloro-3-methyl-2-pyridinyl)amino]-3,4,5-trifluoro-N-(2-hydroxyethoxy)benzamide
CID 89277357
ethyl 4-[2,3-difluoro-6-(2-hydroxyethoxycarbamoyl)anilino]benzoate
CID 150191045
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
3-chloro-7-(2,4-dichloroanilino)-8-fluoro-N-(2-hydroxyethoxy)imidazo[1,2-a]pyridine-6-carboxamide
CID 58886667
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208
3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504106
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
5-bromo-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
CID 162553221
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
3,4-difluoro-N-(2-hydroxyethoxy)benzamide
CID 142266276
3,4-difluoro-2-[2-fluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504099

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide (CID 91194605) is 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide is O=C(NOCCO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
The InChIKey is YMMJEAXVFMGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3/c17-9-1-3-10(4-2-9)21-14-11(16(24)22-25-6-5-23)7-12-15(13(14)18)20-8-19-12/h1-4,7-8,21,23H,5-6H2,(H,19,20)(H,22,24).
What are the key properties of 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide has a molecular weight of 364.76 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91194605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).