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

C51H41F6N5O5S — CID 123718986

IUPAC1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O2.C25H20F3N3O3S/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29;1-16(25(26,27)28)34-19-11-7-17(8-12-19)9-14-24-29-22-13-10-18(15-23(22)30-24)20-5-3-4-6-21(20)31-35(2,32)33/h3-8,10-13,15-17,32H,1-2H3,(H,30,31);3-8,10-13,15-16,31H,1-2H3,(H,29,30)
InChIKeyKUUYISBQCZYTQH-UHFFFAOYSA-N
MW949.97 g/mol
LogP11.34
Rot. Bonds9

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

1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 123718986) has the molecular formula C51H41F6N5O5S and a molecular weight of 949.97 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID123718986
Molecular FormulaC51H41F6N5O5S
Molecular Weight949.97 g/mol
Exact Mass949.27
IUPAC Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O2.C25H20F3N3O3S/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29;1-16(25(26,27)28)34-19-11-7-17(8-12-19)9-14-24-29-22-13-10-18(15-23(22)30-24)20-5-3-4-6-21(20)31-35(2,32)33/h3-8,10-13,15-17,32H,1-2H3,(H,30,31);3-8,10-13,15-16,31H,1-2H3,(H,29,30)
InChIKeyKUUYISBQCZYTQH-UHFFFAOYSA-N
XLogP11.34
TPSA142.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.97
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide 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
6-(trifluoromethyl)-2-[4-[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 44448932
N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758121
2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 56999974
6-[2-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;2,2,2-trifluoroacetic acid
CID 17981670
6-[5-phenyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981836
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 123718986) is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1)C(F)(F)F.
What is the InChIKey of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is KUUYISBQCZYTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2.C25H20F3N3O3S/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29;1-16(25(26,27)28)34-19-11-7-17(8-12-19)9-14-24-29-22-13-10-18(15-23(22)30-24)20-5-3-4-6-21(20)31-35(2,32)33/h3-8,10-13,15-17,32H,1-2H3,(H,30,31);3-8,10-13,15-16,31H,1-2H3,(H,29,30).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 949.97 g/mol, XLogP of 11.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 123718986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).