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

C78H73F12N7O7S — CID 123898189

IUPAC1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H25F5N2O2.C26H26F2N2O2.C25H22F5N3O3S/c1-25(2,35)21-6-4-3-5-20(21)18-10-13-22-23(15-18)34-24(33-22)14-9-17-7-11-19(12-8-17)36-16-26(28,29)27(30,31)32;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;1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h3-8,10-13,15,35H,9,14,16H2,1-2H3,(H,33,34);3-8,10-13,15,17,31H,9,14,16H2,1-2H3,(H,29,30);2-7,9-12,14,33H,8,13,15H2,1H3,(H,31,32)
InChIKeyRVSZDCPGMUDMBK-UHFFFAOYSA-N
MW1480.53 g/mol
LogP18.88
Rot. Bonds25

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

1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 123898189) has the molecular formula C78H73F12N7O7S and a molecular weight of 1480.53 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID123898189
Molecular FormulaC78H73F12N7O7S
Molecular Weight1480.53 g/mol
Exact Mass1479.51
IUPAC Name1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H25F5N2O2.C26H26F2N2O2.C25H22F5N3O3S/c1-25(2,35)21-6-4-3-5-20(21)18-10-13-22-23(15-18)34-24(33-22)14-9-17-7-11-19(12-8-17)36-16-26(28,29)27(30,31)32;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;1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h3-8,10-13,15,35H,9,14,16H2,1-2H3,(H,33,34);3-8,10-13,15,17,31H,9,14,16H2,1-2H3,(H,29,30);2-7,9-12,14,33H,8,13,15H2,1H3,(H,31,32)
InChIKeyRVSZDCPGMUDMBK-UHFFFAOYSA-N
XLogP18.88
TPSA200.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.53
LogP ≤ 518.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 123898189) is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is RVSZDCPGMUDMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O2.C26H26F2N2O2.C25H22F5N3O3S/c1-25(2,35)21-6-4-3-5-20(21)18-10-13-22-23(15-18)34-24(33-22)14-9-17-7-11-19(12-8-17)36-16-26(28,29)27(30,31)32;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;1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h3-8,10-13,15,35H,9,14,16H2,1-2H3,(H,33,34);3-8,10-13,15,17,31H,9,14,16H2,1-2H3,(H,29,30);2-7,9-12,14,33H,8,13,15H2,1H3,(H,31,32).
What are the key properties of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 1480.53 g/mol, XLogP of 18.88, 25 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]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123898189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).