1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C46H37F9N6O5S2 — CID 123808095

IUPAC1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.O=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O2S.C23H20F3N3O3S/c24-22(25,26)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-35(33,34)23(27,28)29;1-32-17-10-6-15(7-11-17)8-13-22-27-20-12-9-16(14-21(20)28-22)18-4-2-3-5-19(18)29-33(30,31)23(24,25)26/h1-6,8-11,13,32H,7,12H2,(H,30,31);2-7,9-12,14,29H,8,13H2,1H3,(H,27,28)
InChIKeyYKAFWSWTTIOALZ-UHFFFAOYSA-N
MW988.95 g/mol
LogP11.58
Rot. Bonds13

About 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 123808095) has the molecular formula C46H37F9N6O5S2 and a molecular weight of 988.95 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID123808095
Molecular FormulaC46H37F9N6O5S2
Molecular Weight988.95 g/mol
Exact Mass988.21
IUPAC Name1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.O=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O2S.C23H20F3N3O3S/c24-22(25,26)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-35(33,34)23(27,28)29;1-32-17-10-6-15(7-11-17)8-13-22-27-20-12-9-16(14-21(20)28-22)18-4-2-3-5-19(18)29-33(30,31)23(24,25)26/h1-6,8-11,13,32H,7,12H2,(H,30,31);2-7,9-12,14,29H,8,13H2,1H3,(H,27,28)
InChIKeyYKAFWSWTTIOALZ-UHFFFAOYSA-N
XLogP11.58
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.95
LogP ≤ 511.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10366792
N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24757992
2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381102
N-[2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 59008008
2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazole
CID 17325420
6-methyl-2-[4-[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 44448931
1-(2-methoxyphenyl)-3-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
CID 44525382
1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
CID 44525383
1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
CID 44525424
2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
CID 56656112
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 123808095) is 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is COc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.O=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is YKAFWSWTTIOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O2S.C23H20F3N3O3S/c24-22(25,26)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-35(33,34)23(27,28)29;1-32-17-10-6-15(7-11-17)8-13-22-27-20-12-9-16(14-21(20)28-22)18-4-2-3-5-19(18)29-33(30,31)23(24,25)26/h1-6,8-11,13,32H,7,12H2,(H,30,31);2-7,9-12,14,29H,8,13H2,1H3,(H,27,28).
What are the key properties of 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 988.95 g/mol, XLogP of 11.58, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 123808095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).