1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C50H38F5N5O5S — CID 123541694

IUPAC1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C26H20F2N2O2.C24H18F3N3O3S/c1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28;1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27/h3-8,10-13,15H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,2H2,1H3,(H,28,29)
InChIKeyMLAZMLXBXFWUDX-UHFFFAOYSA-N
MW915.94 g/mol
LogP11.16
Rot. Bonds10

About 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 123541694) has the molecular formula C50H38F5N5O5S and a molecular weight of 915.94 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID123541694
Molecular FormulaC50H38F5N5O5S
Molecular Weight915.94 g/mol
Exact Mass915.25
IUPAC Name1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C26H20F2N2O2.C24H18F3N3O3S/c1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28;1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27/h3-8,10-13,15H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,2H2,1H3,(H,28,29)
InChIKeyMLAZMLXBXFWUDX-UHFFFAOYSA-N
XLogP11.16
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.94
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24757992
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 162675969
N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758121
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide
CID 127039429
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
CID 127038417
[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71567943
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 127038398
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
CID 127039428
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 127041117
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(3-fluorophenyl)methoxy]benzamide
CID 127039760
1-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 24757991
1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 24757995

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 123541694) is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MLAZMLXBXFWUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2.C24H18F3N3O3S/c1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28;1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27/h3-8,10-13,15H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,2H2,1H3,(H,28,29).
What are the key properties of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 915.94 g/mol, XLogP of 11.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 123541694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).