3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

C22H16F4N6O2 — CID 164940347

IUPAC3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILES[C-]#[N+]c1[nH]cnc1NC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)C(F)(F)F)n(CC)c2c1
InChIInChI=1S/C22H16F4N6O2/c1-3-32-16-10-12(19(33)31-18-17(27-2)28-11-29-18)4-9-15(16)30-20(32)21(34,22(24,25)26)13-5-7-14(23)8-6-13/h4-11,34H,3H2,1H3,(H,28,29)(H,31,33)
InChIKeySUGCEGPGRLGOMI-UHFFFAOYSA-N
MW472.40 g/mol
LogP4.52
Rot. Bonds5

About 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 164940347) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID164940347
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILES[C-]#[N+]c1[nH]cnc1NC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)C(F)(F)F)n(CC)c2c1
InChIInChI=1S/C22H16F4N6O2/c1-3-32-16-10-12(19(33)31-18-17(27-2)28-11-29-18)4-9-15(16)30-20(32)21(34,22(24,25)26)13-5-7-14(23)8-6-13/h4-11,34H,3H2,1H3,(H,28,29)(H,31,33)
InChIKeySUGCEGPGRLGOMI-UHFFFAOYSA-N
XLogP4.52
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 57399928
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea
CID 11503109
1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11554007
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 11704572
5-{5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole
CID 46829674
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 67044338
3-hydroxy-3-[2-(methylamino)-1H-benzimidazol-5-yl]-2-(phenylmethyl)-2,3-dihydro-1H-isoindol-1-one
CID 67044467
3-(3H-benzimidazol-5-yl)-2-benzyl-3-hydroxyisoindol-1-one
CID 67044627
1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea
CID 67044631
1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea
CID 67044692
3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044753

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (CID 164940347) is 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is [C-]#[N+]c1[nH]cnc1NC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)C(F)(F)F)n(CC)c2c1.
What is the InChIKey of 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is SUGCEGPGRLGOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-3-32-16-10-12(19(33)31-18-17(27-2)28-11-29-18)4-9-15(16)30-20(32)21(34,22(24,25)26)13-5-7-14(23)8-6-13/h4-11,34H,3H2,1H3,(H,28,29)(H,31,33).
What are the key properties of 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 472.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(5-isocyano-1H-imidazol-4-yl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164940347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).