1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C25H17F3N2O2 — CID 59008091

IUPAC1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H17F3N2O2/c1-16(31)20-4-2-3-5-21(20)18-9-12-22-23(14-18)30-24(29-22)13-8-17-6-10-19(11-7-17)32-15-25(26,27)28/h2-7,9-12,14H,15H2,1H3,(H,29,30)
InChIKeyIEDHQEUSMCDUBF-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.77
Rot. Bonds4

About 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 59008091) has the molecular formula C25H17F3N2O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID59008091
Molecular FormulaC25H17F3N2O2
Molecular Weight434.42 g/mol
Exact Mass434.12
IUPAC Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H17F3N2O2/c1-16(31)20-4-2-3-5-21(20)18-9-12-22-23(14-18)30-24(29-22)13-8-17-6-10-19(11-7-17)32-15-25(26,27)28/h2-7,9-12,14H,15H2,1H3,(H,29,30)
InChIKeyIEDHQEUSMCDUBF-UHFFFAOYSA-N
XLogP5.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 46940004
2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 11257801
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957
N-(1H-benzimidazol-2-yl)-4-(difluoromethoxy)benzamide
CID 2583265
N-(1H-benzimidazol-2-yl)-4-propan-2-yloxybenzamide
CID 2583506
N-[5-(1H-1,3-Benzodiazol-2-YL)-2-methylphenyl]-3-propoxybenzamide
CID 15991043
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(2-furyl)acrylamide
CID 876026
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-4-propoxybenzamide
CID 2718165
Fgi-103
CID 5477931
2-(4-p-Tolyloxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 9902666

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 59008091) is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is IEDHQEUSMCDUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O2/c1-16(31)20-4-2-3-5-21(20)18-9-12-22-23(14-18)30-24(29-22)13-8-17-6-10-19(11-7-17)32-15-25(26,27)28/h2-7,9-12,14H,15H2,1H3,(H,29,30).
What are the key properties of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 434.42 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 59008091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).