N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide

C25H19F2N3O — CID 24597937

IUPACN-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
SMILESCC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C25H19F2N3O/c1-17(23-29-21-9-5-6-10-22(21)30(23)25(26)27)28-24(31)20-15-13-19(14-16-20)12-11-18-7-3-2-4-8-18/h2-10,13-17,25H,1H3,(H,28,31)
InChIKeyJTTWTVNPFSUXNN-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.32
Rot. Bonds4

About N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide

N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide (PubChem CID 24597937) has the molecular formula C25H19F2N3O and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
PubChem CID24597937
Molecular FormulaC25H19F2N3O
Molecular Weight415.44 g/mol
Exact Mass415.15
IUPAC NameN-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
SMILESCC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C25H19F2N3O/c1-17(23-29-21-9-5-6-10-22(21)30(23)25(26)27)28-24(31)20-15-13-19(14-16-20)12-11-18-7-3-2-4-8-18/h2-10,13-17,25H,1H3,(H,28,31)
InChIKeyJTTWTVNPFSUXNN-UHFFFAOYSA-N
XLogP5.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.32
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

N-[(1R)-1-(1-benzoylbenzimidazol-2-yl)ethyl]benzamide
CID 71482011
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42932140
4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide
CID 17009461
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 40789357
N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 5400747
4-fluoro-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 751122
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 24597914
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]benzamide
CID 4753696

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide (CID 24597937) is N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide is CC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide?
The InChIKey is JTTWTVNPFSUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O/c1-17(23-29-21-9-5-6-10-22(21)30(23)25(26)27)28-24(31)20-15-13-19(14-16-20)12-11-18-7-3-2-4-8-18/h2-10,13-17,25H,1H3,(H,28,31).
What are the key properties of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide?
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide has a molecular weight of 415.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 24597937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).