1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C78H67F6N7O7S — CID 123498719

IUPAC1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(F)(F)COc1ccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1.CC(F)(F)COc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.CC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H24F2N2O2.C26H22F2N2O2.C25H21F2N3O3S/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29;1-17(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;1-25(26,27)16-33-19-11-7-17(8-12-19)9-14-24-28-22-13-10-18(15-23(22)29-24)20-5-3-4-6-21(20)30-34(2,31)32/h4-9,11-14,16,32H,17H2,1-3H3,(H,30,31);3-8,10-13,15,17,31H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,16H2,1-2H3,(H,28,29)
InChIKeyMYHYDNVQIWBBKU-UHFFFAOYSA-N
MW1360.49 g/mol
LogP16.64
Rot. Bonds16

About 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 123498719) has the molecular formula C78H67F6N7O7S and a molecular weight of 1360.49 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID123498719
Molecular FormulaC78H67F6N7O7S
Molecular Weight1360.49 g/mol
Exact Mass1359.47
IUPAC Name1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(F)(F)COc1ccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1.CC(F)(F)COc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.CC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H24F2N2O2.C26H22F2N2O2.C25H21F2N3O3S/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29;1-17(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;1-25(26,27)16-33-19-11-7-17(8-12-19)9-14-24-28-22-13-10-18(15-23(22)29-24)20-5-3-4-6-21(20)30-34(2,31)32/h4-9,11-14,16,32H,17H2,1-3H3,(H,30,31);3-8,10-13,15,17,31H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,16H2,1-2H3,(H,28,29)
InChIKeyMYHYDNVQIWBBKU-UHFFFAOYSA-N
XLogP16.64
TPSA200.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.49
LogP ≤ 516.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol 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
N-[2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 59008008
[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]-[2-(trifluoromethyl)phenyl]methanol
CID 71568068
N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758121
1-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24757990
2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24757993
1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24758120
2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24758122
1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24758695
N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758696
2-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24758697
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24758815

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 123498719) is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(F)(F)COc1ccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1.CC(F)(F)COc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.CC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is MYHYDNVQIWBBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2.C26H22F2N2O2.C25H21F2N3O3S/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29;1-17(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;1-25(26,27)16-33-19-11-7-17(8-12-19)9-14-24-28-22-13-10-18(15-23(22)29-24)20-5-3-4-6-21(20)30-34(2,31)32/h4-9,11-14,16,32H,17H2,1-3H3,(H,30,31);3-8,10-13,15,17,31H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,16H2,1-2H3,(H,28,29).
What are the key properties of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 1360.49 g/mol, XLogP of 16.64, 16 rotatable bonds, 6 hydrogen bond donors, and 10 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]ethanol;N-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123498719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).